2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid

2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid (PubChem CID 155514483) has the molecular formula C75H98N18O18S and a molecular weight of 1571.78 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid.

Molecular Properties

Compound Name	2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid
PubChem CID	155514483
Molecular Formula	C75H98N18O18S
Molecular Weight	1571.78 g/mol
Exact Mass	1570.70
IUPAC Name	2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC1=O
InChI	InChI=1S/C75H98N18O18S/c1-38(2)29-54-69(106)88-55(30-41-16-20-45(95)21-17-41)65(102)82-37-61(98)84-51(15-10-27-79-75(77)78)66(103)83-39(3)64(101)85-53(26-28-112-5)68(105)93-63(40(4)94)74(111)92-58(33-44-36-81-50-14-9-7-12-48(44)50)71(108)86-52(24-25-60(76)97)67(104)91-59(34-62(99)100)73(110)89-56(31-42-18-22-46(96)23-19-42)70(107)90-57(72(109)87-54)32-43-35-80-49-13-8-6-11-47(43)49/h6-9,11-14,16-23,35-36,38-40,51-59,63,80-81,94-96H,10,15,24-34,37H2,1-5H3,(H2,76,97)(H,82,102)(H,83,103)(H,84,98)(H,85,101)(H,86,108)(H,87,109)(H,88,106)(H,89,110)(H,90,107)(H,91,104)(H,92,111)(H,93,105)(H,99,100)(H4,77,78,79)/t39-,40+,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
InChIKey	GRNDNIQCMMHYIW-ZPHIGWTPSA-N
XLogP	-2.00
TPSA	583.76 Å²
H-Bond Donors	22
H-Bond Acceptors	19
Rotatable Bonds	23
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.78
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid (CID 155514483) is 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid?

The InChIKey is GRNDNIQCMMHYIW-ZPHIGWTPSA-N. The full InChI is InChI=1S/C75H98N18O18S/c1-38(2)29-54-69(106)88-55(30-41-16-20-45(95)21-17-41)65(102)82-37-61(98)84-51(15-10-27-79-75(77)78)66(103)83-39(3)64(101)85-53(26-28-112-5)68(105)93-63(40(4)94)74(111)92-58(33-44-36-81-50-14-9-7-12-48(44)50)71(108)86-52(24-25-60(76)97)67(104)91-59(34-62(99)100)73(110)89-56(31-42-18-22-46(96)23-19-42)70(107)90-57(72(109)87-54)32-43-35-80-49-13-8-6-11-47(43)49/h6-9,11-14,16-23,35-36,38-40,51-59,63,80-81,94-96H,10,15,24-34,37H2,1-5H3,(H2,76,97)(H,82,102)(H,83,103)(H,84,98)(H,85,101)(H,86,108)(H,87,109)(H,88,106)(H,89,110)(H,90,107)(H,91,104)(H,92,111)(H,93,105)(H,99,100)(H4,77,78,79)/t39-,40+,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid?

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-29-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-8,32-bis(1H-indol-3-ylmethyl)-23-methyl-11-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetic acid is sourced from PubChem (CID 155514483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).