(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid

C185H276N30O51 — CID 167564987

IUPAC(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid
SMILES[H]/N=C(\C)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)CNC(=O)C(CC(=O)O)CC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)Cc1ccccc1)C(C)O)C(C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)O)C(C)CC)C(C)O)C(C)CC)C(C)CC
InChIInChI=1S/C185H276N30O51/c1-25-30-53-131(200-170(251)115(57-59-154(234)235)73-144(224)135(85-156(238)239)202-166(247)103(18)66-142(222)133(69-112-49-38-33-39-50-112)203-177(258)122(93-216)71-125(221)91-195-169(250)119(81-155(236)237)70-124(220)92-196-180(261)129(188)82-123-90-192-94-197-123)143(223)77-117(67-110-45-34-31-35-46-110)176(257)215-164(108(23)219)151(231)83-127(99(14)26-2)178(259)207-139(64-97(10)11)183(264)210-141(88-159(244)245)185(266)209-140(65-98(12)13)184(265)208-138(63-96(8)9)182(263)199-104(19)167(248)198-105(20)168(249)201-132(55-44-61-193-109(24)187)181(262)205-136(86-157(240)241)146(226)78-118(68-111-47-36-32-37-48-111)175(256)213-161(101(16)28-4)148(228)79-120(80-153(190)233)173(254)204-134(72-121-89-194-130-54-41-40-52-126(121)130)145(225)76-116(62-95(6)7)174(255)212-160(100(15)27-3)147(227)75-114(56-58-152(189)232)172(253)214-163(107(22)218)149(229)74-113(51-42-43-60-186)171(252)211-162(102(17)29-5)150(230)84-128(106(21)217)179(260)206-137(165(191)246)87-158(242)243/h31-41,45-50,52,54,89-90,94-108,113-120,122,127-129,131-141,160-164,194,216-219H,25-30,42-44,51,53,55-88,91-93,186,188H2,1-24H3,(H2,187,193)(H2,189,232)(H2,190,233)(H2,191,246)(H,192,197)(H,195,250)(H,196,261)(H,198,248)(H,199,263)(H,200,251)(H,201,249)(H,202,247)(H,203,258)(H,204,254)(H,205,262)(H,206,260)(H,207,259)(H,208,265)(H,209,266)(H,210,264)(H,211,252)(H,212,255)(H,213,256)(H,214,253)(H,215,257)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)/t99?,100?,101?,102?,103-,104+,105+,106?,107?,108?,113-,114-,115-,116-,117+,118-,119?,120+,122+,127+,128+,129+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,160+,161+,162+,163+,164+/m1/s1
InChIKeyBNFKZLOFQSGMOD-HAPUGXOCSA-N
MW3736.40 g/mol
LogP2.71
Rot. Bonds136

About (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid

(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid (PubChem CID 167564987) has the molecular formula C185H276N30O51 and a molecular weight of 3736.40 g/mol. Its IUPAC name is (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid.

Molecular Properties

Compound Name(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid
PubChem CID167564987
Molecular FormulaC185H276N30O51
Molecular Weight3736.40 g/mol
Exact Mass3733.99
IUPAC Name(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid
SMILES[H]/N=C(\C)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)CNC(=O)C(CC(=O)O)CC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)Cc1ccccc1)C(C)O)C(C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)O)C(C)CC)C(C)O)C(C)CC)C(C)CC
InChIInChI=1S/C185H276N30O51/c1-25-30-53-131(200-170(251)115(57-59-154(234)235)73-144(224)135(85-156(238)239)202-166(247)103(18)66-142(222)133(69-112-49-38-33-39-50-112)203-177(258)122(93-216)71-125(221)91-195-169(250)119(81-155(236)237)70-124(220)92-196-180(261)129(188)82-123-90-192-94-197-123)143(223)77-117(67-110-45-34-31-35-46-110)176(257)215-164(108(23)219)151(231)83-127(99(14)26-2)178(259)207-139(64-97(10)11)183(264)210-141(88-159(244)245)185(266)209-140(65-98(12)13)184(265)208-138(63-96(8)9)182(263)199-104(19)167(248)198-105(20)168(249)201-132(55-44-61-193-109(24)187)181(262)205-136(86-157(240)241)146(226)78-118(68-111-47-36-32-37-48-111)175(256)213-161(101(16)28-4)148(228)79-120(80-153(190)233)173(254)204-134(72-121-89-194-130-54-41-40-52-126(121)130)145(225)76-116(62-95(6)7)174(255)212-160(100(15)27-3)147(227)75-114(56-58-152(189)232)172(253)214-163(107(22)218)149(229)74-113(51-42-43-60-186)171(252)211-162(102(17)29-5)150(230)84-128(106(21)217)179(260)206-137(165(191)246)87-158(242)243/h31-41,45-50,52,54,89-90,94-108,113-120,122,127-129,131-141,160-164,194,216-219H,25-30,42-44,51,53,55-88,91-93,186,188H2,1-24H3,(H2,187,193)(H2,189,232)(H2,190,233)(H2,191,246)(H,192,197)(H,195,250)(H,196,261)(H,198,248)(H,199,263)(H,200,251)(H,201,249)(H,202,247)(H,203,258)(H,204,254)(H,205,262)(H,206,260)(H,207,259)(H,208,265)(H,209,266)(H,210,264)(H,211,252)(H,212,255)(H,213,256)(H,214,253)(H,215,257)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)/t99?,100?,101?,102?,103-,104+,105+,106?,107?,108?,113-,114-,115-,116-,117+,118-,119?,120+,122+,127+,128+,129+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,160+,161+,162+,163+,164+/m1/s1
InChIKeyBNFKZLOFQSGMOD-HAPUGXOCSA-N
XLogP2.71
TPSA1353.22 Ų
H-Bond Donors39
H-Bond Acceptors49
Rotatable Bonds136
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003736.40
LogP ≤ 52.71
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1049

Analyze (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 73346075
(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide
CID 157442378
2-[[2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 131954562
(4S)-5-[[1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 127051710
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-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]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-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]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-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-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175806756
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 90488738
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 171352614
(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 127048585
(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 127048573
acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 163285861
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 102601998
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 175928646

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid?
The IUPAC name of (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid (CID 167564987) is (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid.
What is the SMILES notation for (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid?
The canonical SMILES for (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid is [H]/N=C(\C)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)CNC(=O)C(CC(=O)O)CC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)Cc1ccccc1)C(C)O)C(C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)O)C(C)CC)C(C)O)C(C)CC)C(C)CC.
What is the InChIKey of (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid?
The InChIKey is BNFKZLOFQSGMOD-HAPUGXOCSA-N. The full InChI is InChI=1S/C185H276N30O51/c1-25-30-53-131(200-170(251)115(57-59-154(234)235)73-144(224)135(85-156(238)239)202-166(247)103(18)66-142(222)133(69-112-49-38-33-39-50-112)203-177(258)122(93-216)71-125(221)91-195-169(250)119(81-155(236)237)70-124(220)92-196-180(261)129(188)82-123-90-192-94-197-123)143(223)77-117(67-110-45-34-31-35-46-110)176(257)215-164(108(23)219)151(231)83-127(99(14)26-2)178(259)207-139(64-97(10)11)183(264)210-141(88-159(244)245)185(266)209-140(65-98(12)13)184(265)208-138(63-96(8)9)182(263)199-104(19)167(248)198-105(20)168(249)201-132(55-44-61-193-109(24)187)181(262)205-136(86-157(240)241)146(226)78-118(68-111-47-36-32-37-48-111)175(256)213-161(101(16)28-4)148(228)79-120(80-153(190)233)173(254)204-134(72-121-89-194-130-54-41-40-52-126(121)130)145(225)76-116(62-95(6)7)174(255)212-160(100(15)27-3)147(227)75-114(56-58-152(189)232)172(253)214-163(107(22)218)149(229)74-113(51-42-43-60-186)171(252)211-162(102(17)29-5)150(230)84-128(106(21)217)179(260)206-137(165(191)246)87-158(242)243/h31-41,45-50,52,54,89-90,94-108,113-120,122,127-129,131-141,160-164,194,216-219H,25-30,42-44,51,53,55-88,91-93,186,188H2,1-24H3,(H2,187,193)(H2,189,232)(H2,190,233)(H2,191,246)(H,192,197)(H,195,250)(H,196,261)(H,198,248)(H,199,263)(H,200,251)(H,201,249)(H,202,247)(H,203,258)(H,204,254)(H,205,262)(H,206,260)(H,207,259)(H,208,265)(H,209,266)(H,210,264)(H,211,252)(H,212,255)(H,213,256)(H,214,253)(H,215,257)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)/t99?,100?,101?,102?,103-,104+,105+,106?,107?,108?,113-,114-,115-,116-,117+,118-,119?,120+,122+,127+,128+,129+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,160+,161+,162+,163+,164+/m1/s1.
What are the key properties of (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid?
(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid has a molecular weight of 3736.40 g/mol, XLogP of 2.71, 136 rotatable bonds, 39 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid is sourced from PubChem (CID 167564987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).