2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

C175H218N30O43S2 — CID 147224149

IUPAC2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
SMILESCC(O)C1NC(=O)[C@H](C(C)O)CC(=O)[C@@H](NC(=O)C(CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)NC(=O)CNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)Cc2c[nH]cn2)CSSC[C@@H](C(=O)C[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CC(Cc2ccc(-c3ccccc3)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](Cc2c[nH]cn2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)CC1=O
InChIInChI=1S/C175H218N30O43S2/c1-102(206)129-77-149(214)137(197-172(245)117(67-124-82-178-100-189-124)74-146(211)133(69-119-81-186-130-31-10-9-30-128(119)130)194-174(247)131(191-153(218)85-188-167(240)114-50-53-123(185-80-114)88-201(91-156(223)224)140-35-13-16-38-143(140)204(96-161(233)234)97-162(235)236)32-17-18-59-181-152(217)84-187-166(239)113-49-52-122(184-79-113)87-200(90-155(221)222)139-34-12-15-37-142(139)203(94-159(229)230)95-160(231)232)99-250-249-98-136(148(213)70-110(27-19-58-176)168(241)192-132(65-107-44-56-127(209)57-45-107)145(210)72-115(164(177)237)63-105-40-46-109(47-41-105)108-25-7-4-8-26-108)196-170(243)116(64-106-42-54-126(208)55-43-106)73-147(212)134(76-120-29-21-60-180-120)193-171(244)118(68-125-83-179-101-190-125)75-150(215)144-39-22-62-205(144)175(248)135(66-104-23-5-3-6-24-104)195-169(242)111(71-151(216)163(103(2)207)198-173(129)246)28-20-61-182-165(238)112-48-51-121(183-78-112)86-199(89-154(219)220)138-33-11-14-36-141(138)202(92-157(225)226)93-158(227)228/h3-10,23-26,29-31,40-57,60,78-83,100-103,110-111,115-118,129,131-144,163,186,206-209H,11-22,27-28,32-39,58-59,61-77,84-99,176H2,1-2H3,(H2,177,237)(H,178,189)(H,179,190)(H,181,217)(H,182,238)(H,187,239)(H,188,240)(H,191,218)(H,192,241)(H,193,244)(H,194,247)(H,195,242)(H,196,243)(H,197,245)(H,198,246)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)/t102?,103?,110-,111-,115?,116-,117?,118-,129+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141?,142?,143?,144+,163?/m1/s1
InChIKeyCHQMPJKTXXDHCG-RNZRUZBGSA-N
MW3493.97 g/mol
LogP6.27
Rot. Bonds85

About 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid (PubChem CID 147224149) has the molecular formula C175H218N30O43S2 and a molecular weight of 3493.97 g/mol. Its IUPAC name is 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
PubChem CID147224149
Molecular FormulaC175H218N30O43S2
Molecular Weight3493.97 g/mol
Exact Mass3491.52
IUPAC Name2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
SMILESCC(O)C1NC(=O)[C@H](C(C)O)CC(=O)[C@@H](NC(=O)C(CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)NC(=O)CNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)Cc2c[nH]cn2)CSSC[C@@H](C(=O)C[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CC(Cc2ccc(-c3ccccc3)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](Cc2c[nH]cn2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)CC1=O
InChIInChI=1S/C175H218N30O43S2/c1-102(206)129-77-149(214)137(197-172(245)117(67-124-82-178-100-189-124)74-146(211)133(69-119-81-186-130-31-10-9-30-128(119)130)194-174(247)131(191-153(218)85-188-167(240)114-50-53-123(185-80-114)88-201(91-156(223)224)140-35-13-16-38-143(140)204(96-161(233)234)97-162(235)236)32-17-18-59-181-152(217)84-187-166(239)113-49-52-122(184-79-113)87-200(90-155(221)222)139-34-12-15-37-142(139)203(94-159(229)230)95-160(231)232)99-250-249-98-136(148(213)70-110(27-19-58-176)168(241)192-132(65-107-44-56-127(209)57-45-107)145(210)72-115(164(177)237)63-105-40-46-109(47-41-105)108-25-7-4-8-26-108)196-170(243)116(64-106-42-54-126(208)55-43-106)73-147(212)134(76-120-29-21-60-180-120)193-171(244)118(68-125-83-179-101-190-125)75-150(215)144-39-22-62-205(144)175(248)135(66-104-23-5-3-6-24-104)195-169(242)111(71-151(216)163(103(2)207)198-173(129)246)28-20-61-182-165(238)112-48-51-121(183-78-112)86-199(89-154(219)220)138-33-11-14-36-141(138)202(92-157(225)226)93-158(227)228/h3-10,23-26,29-31,40-57,60,78-83,100-103,110-111,115-118,129,131-144,163,186,206-209H,11-22,27-28,32-39,58-59,61-77,84-99,176H2,1-2H3,(H2,177,237)(H,178,189)(H,179,190)(H,181,217)(H,182,238)(H,187,239)(H,188,240)(H,191,218)(H,192,241)(H,193,244)(H,194,247)(H,195,242)(H,196,243)(H,197,245)(H,198,246)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)/t102?,103?,110-,111-,115?,116-,117?,118-,129+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141?,142?,143?,144+,163?/m1/s1
InChIKeyCHQMPJKTXXDHCG-RNZRUZBGSA-N
XLogP6.27
TPSA1118.35 Ų
H-Bond Donors30
H-Bond Acceptors49
Rotatable Bonds85
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003493.97
LogP ≤ 56.27
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1049

Analyze 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid with MolForge

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Related Compounds

5-[4-[20-[[8-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-3-benzyl-15-[3-[[9-[[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]acetyl]amino]-5-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-2-oxopropyl]-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-4-(1H-imidazol-4-yl)-2-oxobutyl]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,21,24,27,30-pentazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 159778944
(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))
CID 140760896
(4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(3S,4S,7R)-10-amino-7-[[4-[[[(2S)-2,4-bis[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]butanoyl]amino]methyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[(2S)-2,4-bis[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]butanoyl]amino]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;manganese;tris(manganese(2+));propane
CID 162289462
(2R)-4-[(1R,10S,13R,16S,19R,22R,25R,28S,34S,37S,42R)-42-[(2-aminoacetyl)amino]-13-(3-amino-3-oxopropyl)-19-[3-(carbamoylamino)propyl]-34-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-12,15,18,21,24,27,33,36,39,41-decaoxo-44,45-dithia-4,5,6,11,17,23,32,38-octazatetracyclo[20.17.7.14,7.028,32]heptatetraconta-5,7(47)-dien-10-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoic acid
CID 158885273
(2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid
CID 164982178
(2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 177399240
(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,2aR,4S,7S,7aR,10aS,13S,16S,16aS,19S,19aS,22S,28S,31S,34S,37S,40S,43S,46S,49R,54R,57S,60S,66S,69S,72S,75S,78R,81S,87S,93S,99S)-2a-amino-7,37-bis(4-aminobutyl)-69-(2-amino-2-oxoethyl)-28,99-bis[(2S)-butan-2-yl]-57-(3-carbamimidamidopropyl)-72,93-bis(2-carboxyethyl)-66,75-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-10a,40-bis(hydroxymethyl)-34,43,46-tris[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-4,16a,19-tris(2-methylpropyl)-1a,2,5,8,8a,11a,14,14a,17,17a,20,20a,23,26,27a,29,32,35,38,41,44,47,56,59,65,68,71,74,77,80,86,89,92,95,98-pentatriacontaoxo-19a,87-di(propan-2-yl)-4a,5a,23a,24a,51,52-hexathia-a,3,6,9,9a,12a,15,15a,18,18a,21,21a,24,26a,27,30,33,36,39,42,45,48,55,58,64,67,70,73,76,79,85,88,91,94,97-pentatriacontazahexacyclo[76.43.4.254,107.09,13.060,64.081,85]heptacosahectane-49-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 146018905
tert-butyl N-[(2S)-1-amino-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-4-[[(2S)-1-amino-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid
CID 160787022
(2S)-2-[[(2S)-2-[[(2S)-1-[(3R,6S,9R,12S,15S,22S,25S,28S,35S)-6-benzyl-3-(3-carbamimidamidopropyl)-28-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]-12,15-bis[(1R)-1-hydroxyethyl]-9,25,35-tris(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,24,27,34-decaoxo-18-(sulfanylmethyl)-1,7,13,19,26-pentazacyclopentatriacontane-22-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoic acid
CID 147623099
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171340302
(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid
CID 157434866
(3S)-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[3-[3-[6-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-oxohexyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-4-[(3R,8R,11R,14S,17R,20S,23R,26S,29S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-11-benzyl-23-(2-carboxyethyl)-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17-(1H-indol-3-ylmethyl)-26-methyl-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,9,15,21,27-pentazabicyclo[27.3.0]dotriacontan-8-yl]-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 59141390

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid (CID 147224149) is 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid is CC(O)C1NC(=O)[C@H](C(C)O)CC(=O)[C@@H](NC(=O)C(CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)NC(=O)CNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)Cc2c[nH]cn2)CSSC[C@@H](C(=O)C[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CC(Cc2ccc(-c3ccccc3)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](Cc2c[nH]cn2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=O)c2ccc(CN(CC(=O)O)[C@H]3CCCCC3N(CC(=O)O)CC(=O)O)nc2)CC1=O.
What is the InChIKey of 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
The InChIKey is CHQMPJKTXXDHCG-RNZRUZBGSA-N. The full InChI is InChI=1S/C175H218N30O43S2/c1-102(206)129-77-149(214)137(197-172(245)117(67-124-82-178-100-189-124)74-146(211)133(69-119-81-186-130-31-10-9-30-128(119)130)194-174(247)131(191-153(218)85-188-167(240)114-50-53-123(185-80-114)88-201(91-156(223)224)140-35-13-16-38-143(140)204(96-161(233)234)97-162(235)236)32-17-18-59-181-152(217)84-187-166(239)113-49-52-122(184-79-113)87-200(90-155(221)222)139-34-12-15-37-142(139)203(94-159(229)230)95-160(231)232)99-250-249-98-136(148(213)70-110(27-19-58-176)168(241)192-132(65-107-44-56-127(209)57-45-107)145(210)72-115(164(177)237)63-105-40-46-109(47-41-105)108-25-7-4-8-26-108)196-170(243)116(64-106-42-54-126(208)55-43-106)73-147(212)134(76-120-29-21-60-180-120)193-171(244)118(68-125-83-179-101-190-125)75-150(215)144-39-22-62-205(144)175(248)135(66-104-23-5-3-6-24-104)195-169(242)111(71-151(216)163(103(2)207)198-173(129)246)28-20-61-182-165(238)112-48-51-121(183-78-112)86-199(89-154(219)220)138-33-11-14-36-141(138)202(92-157(225)226)93-158(227)228/h3-10,23-26,29-31,40-57,60,78-83,100-103,110-111,115-118,129,131-144,163,186,206-209H,11-22,27-28,32-39,58-59,61-77,84-99,176H2,1-2H3,(H2,177,237)(H,178,189)(H,179,190)(H,181,217)(H,182,238)(H,187,239)(H,188,240)(H,191,218)(H,192,241)(H,193,244)(H,194,247)(H,195,242)(H,196,243)(H,197,245)(H,198,246)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)/t102?,103?,110-,111-,115?,116-,117?,118-,129+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141?,142?,143?,144+,163?/m1/s1.
What are the key properties of 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid has a molecular weight of 3493.97 g/mol, XLogP of 6.27, 85 rotatable bonds, 30 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[(3S,6R,9S,12S,15R,20R,23R,26S,29R,32S)-20-[(3R)-6-amino-3-[[(2S)-6-amino-1-(4-hydroxyphenyl)-3,6-dioxo-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamoyl]hexanoyl]-3-benzyl-15-[[(2R,5S)-5-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-2-(1H-imidazol-4-ylmethyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-29-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-26-(3H-pyrrol-5-ylmethyl)-17,18-dithia-1,4,10,21,27-pentazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 147224149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).