2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid

C187H262N50O50S2 — CID 46883961

IUPAC2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CSCCC(=O)NCCCN(CCCNC(=O)CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O)CC(=O)NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C187H262N50O50S2/c1-104(2)74-138-181(282)218-122(76-112-49-53-116(240)54-50-112)161(262)185(286)236-70-30-47-136(236)179(280)216-118(169(270)223-130(84-141(189)243)167(268)207-94-154(256)234-68-28-45-134(234)163(191)264)42-23-25-61-199-145(247)86-132(177(278)227-159(106(5)238)183(284)203-90-147(249)212-128(82-114-88-195-102-209-114)175(276)220-124(78-108-34-15-11-16-35-108)165(266)205-92-152(254)229(7)98-156(258)231(138)9)225-173(274)126(80-110-38-19-13-20-39-110)214-151(253)101-289-73-60-144(246)198-65-33-67-233(97-149(251)202-96-158(260)261)66-32-64-197-143(245)59-72-288-100-150(252)211-121(57-58-140(188)242)172(273)215-120(44-27-63-201-187(193)194)171(272)222-127(81-111-40-21-14-22-41-111)174(275)226-133-87-146(248)200-62-26-24-43-119(170(271)224-131(85-142(190)244)168(269)208-95-155(257)235-69-29-46-135(235)164(192)265)217-180(281)137-48-31-71-237(137)186(287)162(263)123(77-113-51-55-117(241)56-52-113)219-182(283)139(75-105(3)4)232(10)157(259)99-230(8)153(255)93-206-166(267)125(79-109-36-17-12-18-37-109)221-176(277)129(83-115-89-196-103-210-115)213-148(250)91-204-184(285)160(107(6)239)228-178(133)279/h11-22,34-41,49-56,88-89,102-107,118-139,159-160,238-241H,23-33,42-48,57-87,90-101H2,1-10H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,264)(H2,192,265)(H,195,209)(H,196,210)(H,197,245)(H,198,246)(H,199,247)(H,200,248)(H,202,251)(H,203,284)(H,204,285)(H,205,266)(H,206,267)(H,207,268)(H,208,269)(H,211,252)(H,212,249)(H,213,250)(H,214,253)(H,215,273)(H,216,280)(H,217,281)(H,218,282)(H,219,283)(H,220,276)(H,221,277)(H,222,272)(H,223,270)(H,224,271)(H,225,274)(H,226,275)(H,227,278)(H,228,279)(H,260,261)(H4,193,194,201)/t106-,107-,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,159+,160+/m1/s1
InChIKeyKDMOSSJUYPQAQO-WXMHCLMHSA-N
MW4074.59 g/mol
LogP-15.87
Rot. Bonds77

About 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid

2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid (PubChem CID 46883961) has the molecular formula C187H262N50O50S2 and a molecular weight of 4074.59 g/mol. Its IUPAC name is 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid
PubChem CID46883961
Molecular FormulaC187H262N50O50S2
Molecular Weight4074.59 g/mol
Exact Mass4071.89
IUPAC Name2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CSCCC(=O)NCCCN(CCCNC(=O)CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O)CC(=O)NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C187H262N50O50S2/c1-104(2)74-138-181(282)218-122(76-112-49-53-116(240)54-50-112)161(262)185(286)236-70-30-47-136(236)179(280)216-118(169(270)223-130(84-141(189)243)167(268)207-94-154(256)234-68-28-45-134(234)163(191)264)42-23-25-61-199-145(247)86-132(177(278)227-159(106(5)238)183(284)203-90-147(249)212-128(82-114-88-195-102-209-114)175(276)220-124(78-108-34-15-11-16-35-108)165(266)205-92-152(254)229(7)98-156(258)231(138)9)225-173(274)126(80-110-38-19-13-20-39-110)214-151(253)101-289-73-60-144(246)198-65-33-67-233(97-149(251)202-96-158(260)261)66-32-64-197-143(245)59-72-288-100-150(252)211-121(57-58-140(188)242)172(273)215-120(44-27-63-201-187(193)194)171(272)222-127(81-111-40-21-14-22-41-111)174(275)226-133-87-146(248)200-62-26-24-43-119(170(271)224-131(85-142(190)244)168(269)208-95-155(257)235-69-29-46-135(235)164(192)265)217-180(281)137-48-31-71-237(137)186(287)162(263)123(77-113-51-55-117(241)56-52-113)219-182(283)139(75-105(3)4)232(10)157(259)99-230(8)153(255)93-206-166(267)125(79-109-36-17-12-18-37-109)221-176(277)129(83-115-89-196-103-210-115)213-148(250)91-204-184(285)160(107(6)239)228-178(133)279/h11-22,34-41,49-56,88-89,102-107,118-139,159-160,238-241H,23-33,42-48,57-87,90-101H2,1-10H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,264)(H2,192,265)(H,195,209)(H,196,210)(H,197,245)(H,198,246)(H,199,247)(H,200,248)(H,202,251)(H,203,284)(H,204,285)(H,205,266)(H,206,267)(H,207,268)(H,208,269)(H,211,252)(H,212,249)(H,213,250)(H,214,253)(H,215,273)(H,216,280)(H,217,281)(H,218,282)(H,219,283)(H,220,276)(H,221,277)(H,222,272)(H,223,270)(H,224,271)(H,225,274)(H,226,275)(H,227,278)(H,228,279)(H,260,261)(H4,193,194,201)/t106-,107-,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,159+,160+/m1/s1
InChIKeyKDMOSSJUYPQAQO-WXMHCLMHSA-N
XLogP-15.87
TPSA1496.69 Ų
H-Bond Donors44
H-Bond Acceptors55
Rotatable Bonds77
Heavy Atoms289
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004074.59
LogP ≤ 5-15.87
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 1055

Analyze 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
CID 45104105
N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide
CID 45104202
N'-[(2S)-1-[[(2S)-1-[[(5S,8S,14S,17R,22R,25S,31S,34S,37R)-34-benzyl-17-carbamoyl-25-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-4-ylmethyl)-4,21,21-trimethyl-5-(2-methylpropyl)-3,6,9,15,23,26,29,32,35,41-decaoxo-19,20-dithia-1,4,7,10,16,24,27,30,33,36-decazatricyclo[35.3.1.010,14]hentetracontan-22-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(5S,8S,14S,17R,22R,25S,31S,34S,37R)-34-benzyl-17-carbamoyl-25-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-4-ylmethyl)-4,21,21-trimethyl-5-(2-methylpropyl)-3,6,9,15,23,26,29,32,35,41-decaoxo-19,20-dithia-1,4,7,10,16,24,27,30,33,36-decazatricyclo[35.3.1.010,14]hentetracontan-22-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]ethyl]butanediamide
CID 45104093
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59708144
(4S)-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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 59708146
N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide
CID 45104099
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
(4S)-4-[[2-[[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,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]-42-[[(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-4-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]-36,71,80-tris(hydroxymethyl)-15,50,65-tris[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-4-ylmethyl)-21-methyl-12,18,30,59,68-pentakis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-9,27-di(propan-2-yl)-3,4,44,45,90,91-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-6-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-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 146018890
(4S)-4-[[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-4-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-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-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-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]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 118984463
18-[2-[2-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-6-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(2-amino-2-oxoethyl)-21-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 162643656
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 177380361
20-[[(1S)-4-[[(2S)-6-amino-1-[[(4R,7S,10S,13S,16S,19R)-4-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-16-(2-amino-2-oxoethyl)-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 167312356

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid (CID 46883961) is 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CSCCC(=O)NCCCN(CCCNC(=O)CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O)CC(=O)NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid?
The InChIKey is KDMOSSJUYPQAQO-WXMHCLMHSA-N. The full InChI is InChI=1S/C187H262N50O50S2/c1-104(2)74-138-181(282)218-122(76-112-49-53-116(240)54-50-112)161(262)185(286)236-70-30-47-136(236)179(280)216-118(169(270)223-130(84-141(189)243)167(268)207-94-154(256)234-68-28-45-134(234)163(191)264)42-23-25-61-199-145(247)86-132(177(278)227-159(106(5)238)183(284)203-90-147(249)212-128(82-114-88-195-102-209-114)175(276)220-124(78-108-34-15-11-16-35-108)165(266)205-92-152(254)229(7)98-156(258)231(138)9)225-173(274)126(80-110-38-19-13-20-39-110)214-151(253)101-289-73-60-144(246)198-65-33-67-233(97-149(251)202-96-158(260)261)66-32-64-197-143(245)59-72-288-100-150(252)211-121(57-58-140(188)242)172(273)215-120(44-27-63-201-187(193)194)171(272)222-127(81-111-40-21-14-22-41-111)174(275)226-133-87-146(248)200-62-26-24-43-119(170(271)224-131(85-142(190)244)168(269)208-95-155(257)235-69-29-46-135(235)164(192)265)217-180(281)137-48-31-71-237(137)186(287)162(263)123(77-113-51-55-117(241)56-52-113)219-182(283)139(75-105(3)4)232(10)157(259)99-230(8)153(255)93-206-166(267)125(79-109-36-17-12-18-37-109)221-176(277)129(83-115-89-196-103-210-115)213-148(250)91-204-184(285)160(107(6)239)228-178(133)279/h11-22,34-41,49-56,88-89,102-107,118-139,159-160,238-241H,23-33,42-48,57-87,90-101H2,1-10H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,264)(H2,192,265)(H,195,209)(H,196,210)(H,197,245)(H,198,246)(H,199,247)(H,200,248)(H,202,251)(H,203,284)(H,204,285)(H,205,266)(H,206,267)(H,207,268)(H,208,269)(H,211,252)(H,212,249)(H,213,250)(H,214,253)(H,215,273)(H,216,280)(H,217,281)(H,218,282)(H,219,283)(H,220,276)(H,221,277)(H,222,272)(H,223,270)(H,224,271)(H,225,274)(H,226,275)(H,227,278)(H,228,279)(H,260,261)(H4,193,194,201)/t106-,107-,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,159+,160+/m1/s1.
What are the key properties of 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid?
2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid has a molecular weight of 4074.59 g/mol, XLogP of -15.87, 77 rotatable bonds, 44 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 46883961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).