(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid (PubChem CID 175707802) has the molecular formula C72H95N19O18S2 and a molecular weight of 1578.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid
PubChem CID	175707802
Molecular Formula	C72H95N19O18S2
Molecular Weight	1578.80 g/mol
Exact Mass	1577.65
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChI	InChI=1S/C72H95N19O18S2/c1-38-60(97)89-55(69(106)91-27-11-19-57(91)70(107)90-26-10-18-56(90)68(105)84-47(16-7-8-24-73)62(99)88-53(71(108)109)32-59(95)96)36-111-110-35-54(81-39(2)92)67(104)83-49(22-23-58(93)94)63(100)87-52(31-44-34-76-37-79-44)66(103)85-50(29-40-20-21-41-12-3-4-13-42(41)28-40)65(102)82-48(17-9-25-77-72(74)75)61(98)86-51(64(101)80-38)30-43-33-78-46-15-6-5-14-45(43)46/h3-6,12-15,20-21,28,33-34,37-38,47-57,78H,7-11,16-19,22-27,29-32,35-36,73H2,1-2H3,(H,76,79)(H,80,101)(H,81,92)(H,82,102)(H,83,104)(H,84,105)(H,85,103)(H,86,98)(H,87,100)(H,88,99)(H,89,97)(H,93,94)(H,95,96)(H,108,109)(H4,74,75,77)/t38-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKey	HPSGILJRFUXVCG-KLQDJZEFSA-N
XLogP	-1.85
TPSA	575.91 Å²
H-Bond Donors	19
H-Bond Acceptors	20
Rotatable Bonds	27
Heavy Atoms	111
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.80
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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 (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid (CID 175707802) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid?

The InChIKey is HPSGILJRFUXVCG-KLQDJZEFSA-N. The full InChI is InChI=1S/C72H95N19O18S2/c1-38-60(97)89-55(69(106)91-27-11-19-57(91)70(107)90-26-10-18-56(90)68(105)84-47(16-7-8-24-73)62(99)88-53(71(108)109)32-59(95)96)36-111-110-35-54(81-39(2)92)67(104)83-49(22-23-58(93)94)63(100)87-52(31-44-34-76-37-79-44)66(103)85-50(29-40-20-21-41-12-3-4-13-42(41)28-40)65(102)82-48(17-9-25-77-72(74)75)61(98)86-51(64(101)80-38)30-43-33-78-46-15-6-5-14-45(43)46/h3-6,12-15,20-21,28,33-34,37-38,47-57,78H,7-11,16-19,22-27,29-32,35-36,73H2,1-2H3,(H,76,79)(H,80,101)(H,81,92)(H,82,102)(H,83,104)(H,84,105)(H,85,103)(H,86,98)(H,87,100)(H,88,99)(H,89,97)(H,93,94)(H,95,96)(H,108,109)(H4,74,75,77)/t38-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-7-methyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]butanedioic acid is sourced from PubChem (CID 175707802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).