(3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C162H263N47O39 — CID 160579068

IUPAC(3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@]1(C)CCCn2nncc2CCC[C@@](C)(N[C@@H](CCCN/C(N)=N/[H])C(=O)C(=O)[C@H](C)NC(=O)C(CO)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)C(CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CO)NCC(=O)[C@]2(C)CCCn3nncc3CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)[C@H]([C@@H](C)O)NN2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NN1)[C@@H](C)CC)C(N)=O
InChIInChI=1S/C162H263N47O39/c1-23-26-43-106(140(233)194-119(84-212)148(241)184-105(135(167)228)46-35-66-175-157(170)171)187-151(244)126(90(14)24-2)199-155(248)162(22)63-38-69-209-98(78-180-207-209)41-32-60-160(20,153(246)196-114(73-88(10)11)144(237)188-110(70-85(4)5)132(225)131(224)104(202-205-162)56-58-121(165)217)200-103(45-34-65-174-156(168)169)130(223)129(222)92(16)181-147(240)118(83-211)195-143(236)113(72-87(8)9)191-141(234)109(57-59-122(166)218)183-123(219)81-178-138(231)112(71-86(6)7)193-150(243)125(89(12)13)197-142(235)107(44-30-31-64-163)185-139(232)108(47-36-67-176-158(172)173)186-145(238)115(76-97-50-54-101(215)55-51-97)192-146(239)117(82-210)177-80-120(216)159(19)62-37-68-208-99(79-179-206-208)42-33-61-161(21,201-149(242)116(77-124(220)221)190-136(229)93(17)182-137(230)102(164)74-96-48-52-100(214)53-49-96)154(247)198-127(91(15)25-3)152(245)189-111(75-95-39-28-27-29-40-95)133(226)134(227)128(94(18)213)203-204-159/h27-29,39-40,48-55,78-79,85-94,102-119,125-128,177,200,202-205,210-215H,23-26,30-38,41-47,56-77,80-84,163-164H2,1-22H3,(H2,165,217)(H2,166,218)(H2,167,228)(H,178,231)(H,181,240)(H,182,230)(H,183,219)(H,184,241)(H,185,232)(H,186,238)(H,187,244)(H,188,237)(H,189,245)(H,190,229)(H,191,234)(H,192,239)(H,193,243)(H,194,233)(H,195,236)(H,196,246)(H,197,235)(H,198,247)(H,199,248)(H,201,242)(H,220,221)(H4,168,169,174)(H4,170,171,175)(H4,172,173,176)/t90-,91-,92-,93+,94+,102-,103-,104-,105-,106-,107?,108-,109?,110-,111-,112?,113-,114-,115?,116-,117-,118?,119-,125-,126-,127-,128-,159-,160+,161-,162-/m0/s1
InChIKeyRBNMBPRCSRHSGU-ZNFJDBMASA-N
MW3493.18 g/mol
LogP-9.50
Rot. Bonds94

About (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 160579068) has the molecular formula C162H263N47O39 and a molecular weight of 3493.18 g/mol. Its IUPAC name is (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID160579068
Molecular FormulaC162H263N47O39
Molecular Weight3493.18 g/mol
Exact Mass3491.00
IUPAC Name(3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@]1(C)CCCn2nncc2CCC[C@@](C)(N[C@@H](CCCN/C(N)=N/[H])C(=O)C(=O)[C@H](C)NC(=O)C(CO)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)C(CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CO)NCC(=O)[C@]2(C)CCCn3nncc3CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)[C@H]([C@@H](C)O)NN2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NN1)[C@@H](C)CC)C(N)=O
InChIInChI=1S/C162H263N47O39/c1-23-26-43-106(140(233)194-119(84-212)148(241)184-105(135(167)228)46-35-66-175-157(170)171)187-151(244)126(90(14)24-2)199-155(248)162(22)63-38-69-209-98(78-180-207-209)41-32-60-160(20,153(246)196-114(73-88(10)11)144(237)188-110(70-85(4)5)132(225)131(224)104(202-205-162)56-58-121(165)217)200-103(45-34-65-174-156(168)169)130(223)129(222)92(16)181-147(240)118(83-211)195-143(236)113(72-87(8)9)191-141(234)109(57-59-122(166)218)183-123(219)81-178-138(231)112(71-86(6)7)193-150(243)125(89(12)13)197-142(235)107(44-30-31-64-163)185-139(232)108(47-36-67-176-158(172)173)186-145(238)115(76-97-50-54-101(215)55-51-97)192-146(239)117(82-210)177-80-120(216)159(19)62-37-68-208-99(79-179-206-208)42-33-61-161(21,201-149(242)116(77-124(220)221)190-136(229)93(17)182-137(230)102(164)74-96-48-52-100(214)53-49-96)154(247)198-127(91(15)25-3)152(245)189-111(75-95-39-28-27-29-40-95)133(226)134(227)128(94(18)213)203-204-159/h27-29,39-40,48-55,78-79,85-94,102-119,125-128,177,200,202-205,210-215H,23-26,30-38,41-47,56-77,80-84,163-164H2,1-22H3,(H2,165,217)(H2,166,218)(H2,167,228)(H,178,231)(H,181,240)(H,182,230)(H,183,219)(H,184,241)(H,185,232)(H,186,238)(H,187,244)(H,188,237)(H,189,245)(H,190,229)(H,191,234)(H,192,239)(H,193,243)(H,194,233)(H,195,236)(H,196,246)(H,197,235)(H,198,247)(H,199,248)(H,201,242)(H,220,221)(H4,168,169,174)(H4,170,171,175)(H4,172,173,176)/t90-,91-,92-,93+,94+,102-,103-,104-,105-,106-,107?,108-,109?,110-,111-,112?,113-,114-,115?,116-,117-,118?,119-,125-,126-,127-,128-,159-,160+,161-,162-/m0/s1
InChIKeyRBNMBPRCSRHSGU-ZNFJDBMASA-N
XLogP-9.50
TPSA1389.88 Ų
H-Bond Donors48
H-Bond Acceptors55
Rotatable Bonds94
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003493.18
LogP ≤ 5-9.50
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1055

Analyze (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 91928694
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 175899835
(4S)-4-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 165430253
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 44588329
(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 72941489
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 45270534
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 166630708
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-8-(2-amino-2-oxoethyl)-5-[(1R)-1-hydroxyethyl]-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 146018958
acetic acid;(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;hydrate
CID 91820622
(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 44566136
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73353518
4-[[2-[[88-[[5-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-butan-2-yl-24,56-bis(2-carboxyethyl)-83-(1-hydroxyethyl)-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 139600479

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 160579068) is (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@]1(C)CCCn2nncc2CCC[C@@](C)(N[C@@H](CCCN/C(N)=N/[H])C(=O)C(=O)[C@H](C)NC(=O)C(CO)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)C(CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CO)NCC(=O)[C@]2(C)CCCn3nncc3CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)[C@H]([C@@H](C)O)NN2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NN1)[C@@H](C)CC)C(N)=O.
What is the InChIKey of (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is RBNMBPRCSRHSGU-ZNFJDBMASA-N. The full InChI is InChI=1S/C162H263N47O39/c1-23-26-43-106(140(233)194-119(84-212)148(241)184-105(135(167)228)46-35-66-175-157(170)171)187-151(244)126(90(14)24-2)199-155(248)162(22)63-38-69-209-98(78-180-207-209)41-32-60-160(20,153(246)196-114(73-88(10)11)144(237)188-110(70-85(4)5)132(225)131(224)104(202-205-162)56-58-121(165)217)200-103(45-34-65-174-156(168)169)130(223)129(222)92(16)181-147(240)118(83-211)195-143(236)113(72-87(8)9)191-141(234)109(57-59-122(166)218)183-123(219)81-178-138(231)112(71-86(6)7)193-150(243)125(89(12)13)197-142(235)107(44-30-31-64-163)185-139(232)108(47-36-67-176-158(172)173)186-145(238)115(76-97-50-54-101(215)55-51-97)192-146(239)117(82-210)177-80-120(216)159(19)62-37-68-208-99(79-179-206-208)42-33-61-161(21,201-149(242)116(77-124(220)221)190-136(229)93(17)182-137(230)102(164)74-96-48-52-100(214)53-49-96)154(247)198-127(91(15)25-3)152(245)189-111(75-95-39-28-27-29-40-95)133(226)134(227)128(94(18)213)203-204-159/h27-29,39-40,48-55,78-79,85-94,102-119,125-128,177,200,202-205,210-215H,23-26,30-38,41-47,56-77,80-84,163-164H2,1-22H3,(H2,165,217)(H2,166,218)(H2,167,228)(H,178,231)(H,181,240)(H,182,230)(H,183,219)(H,184,241)(H,185,232)(H,186,238)(H,187,244)(H,188,237)(H,189,245)(H,190,229)(H,191,234)(H,192,239)(H,193,243)(H,194,233)(H,195,236)(H,196,246)(H,197,235)(H,198,247)(H,199,248)(H,201,242)(H,220,221)(H4,168,169,174)(H4,170,171,175)(H4,172,173,176)/t90-,91-,92-,93+,94+,102-,103-,104-,105-,106-,107?,108-,109?,110-,111-,112?,113-,114-,115?,116-,117-,118?,119-,125-,126-,127-,128-,159-,160+,161-,162-/m0/s1.
What are the key properties of (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 3493.18 g/mol, XLogP of -9.50, 94 rotatable bonds, 48 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(5S,8S,11S,14S,17S)-5-[2-[[(2S)-1-[[1-[[(2S)-1-[[6-amino-1-[[(2S)-1-[[1-[[2-[[5-amino-1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(5S,8S,11S,14S,17R)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-8-(3-amino-3-oxopropyl)-5,17-dimethyl-11,14-bis(2-methylpropyl)-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-8-carbamimidamido-3,4-dioxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]acetyl]-11-benzyl-14-[(2S)-butan-2-yl]-8-[(1R)-1-hydroxyethyl]-5,17-dimethyl-9,10,13,16-tetraoxo-1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-dien-17-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160579068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).