(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid (PubChem CID 91932069) has the molecular formula C106H145N29O28S2 and a molecular weight of 2337.63 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid
PubChem CID	91932069
Molecular Formula	C106H145N29O28S2
Molecular Weight	2337.63 g/mol
Exact Mass	2336.03
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2cnc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChI	InChI=1S/C106H145N29O28S2/c1-8-54(6)86-103(162)129-74(46-84(144)145)96(155)120-65(25-16-36-114-105(110)111)90(149)127-72(43-59-47-117-64-24-15-13-22-62(59)64)95(154)126-70(41-57-28-30-61(136)31-29-57)94(153)132-76(99(158)121-68(32-34-79(107)137)91(150)125-71(40-56-19-10-9-11-20-56)98(157)133-85(53(4)5)102(161)123-67(33-35-82(140)141)89(148)118-49-81(109)139)50-164-165-51-77(131-93(152)69(39-52(2)3)124-87(146)55(7)119-88(147)60-42-58-21-12-14-23-63(58)116-48-60)100(159)128-73(45-83(142)143)97(156)130-75(44-80(108)138)104(163)135-38-18-27-78(135)101(160)122-66(92(151)134-86)26-17-37-115-106(112)113/h9-15,19-24,28-31,42,47-48,52-55,65-78,85-86,117,136H,8,16-18,25-27,32-41,43-46,49-51H2,1-7H3,(H2,107,137)(H2,108,138)(H2,109,139)(H,118,148)(H,119,147)(H,120,155)(H,121,158)(H,122,160)(H,123,161)(H,124,146)(H,125,150)(H,126,154)(H,127,149)(H,128,159)(H,129,162)(H,130,156)(H,131,152)(H,132,153)(H,133,157)(H,134,151)(H,140,141)(H,142,143)(H,144,145)(H4,110,111,114)(H4,112,113,115)/t54-,55-,65+,66-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76+,77+,78+,85-,86+/m0/s1
InChIKey	HHYVXSHVPGARTF-LRPNTGDESA-N
XLogP	-5.24
TPSA	928.89 Å²
H-Bond Donors	31
H-Bond Acceptors	30
Rotatable Bonds	48
Heavy Atoms	165
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.63
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid (CID 91932069) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2cnc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid?

The InChIKey is HHYVXSHVPGARTF-LRPNTGDESA-N. The full InChI is InChI=1S/C106H145N29O28S2/c1-8-54(6)86-103(162)129-74(46-84(144)145)96(155)120-65(25-16-36-114-105(110)111)90(149)127-72(43-59-47-117-64-24-15-13-22-62(59)64)95(154)126-70(41-57-28-30-61(136)31-29-57)94(153)132-76(99(158)121-68(32-34-79(107)137)91(150)125-71(40-56-19-10-9-11-20-56)98(157)133-85(53(4)5)102(161)123-67(33-35-82(140)141)89(148)118-49-81(109)139)50-164-165-51-77(131-93(152)69(39-52(2)3)124-87(146)55(7)119-88(147)60-42-58-21-12-14-23-63(58)116-48-60)100(159)128-73(45-83(142)143)97(156)130-75(44-80(108)138)104(163)135-38-18-27-78(135)101(160)122-66(92(151)134-86)26-17-37-115-106(112)113/h9-15,19-24,28-31,42,47-48,52-55,65-78,85-86,117,136H,8,16-18,25-27,32-41,43-46,49-51H2,1-7H3,(H2,107,137)(H2,108,138)(H2,109,139)(H,118,148)(H,119,147)(H,120,155)(H,121,158)(H,122,160)(H,123,161)(H,124,146)(H,125,150)(H,126,154)(H,127,149)(H,128,159)(H,129,162)(H,130,156)(H,131,152)(H,132,153)(H,133,157)(H,134,151)(H,140,141)(H,142,143)(H,144,145)(H4,110,111,114)(H4,112,113,115)/t54-,55-,65+,66-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76+,77+,78+,85-,86+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,6R,9S,14S,17R,20S,23R,26S,29R,32S,35R)-3-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-23,32-bis(3-carbamimidamidopropyl)-6,26-bis(carboxymethyl)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-9-[[(2S)-4-methyl-2-[[(2S)-2-(quinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-2,5,8,16,19,22,25,28,31,34-decaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-14-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 91932069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).