(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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]amino]butanedioic acid (PubChem CID 175995768) has the molecular formula C72H95N21O18S2 and a molecular weight of 1606.81 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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]amino]butanedioic acid
PubChem CID	175995768
Molecular Formula	C72H95N21O18S2
Molecular Weight	1606.81 g/mol
Exact Mass	1605.66
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]-5-carbamimidamidopentanoyl]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](CCCN/C(N)=N/[H])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/C72H95N21O18S2/c1-37-59(99)91-54(68(108)93-26-10-18-56(93)69(109)92-25-9-17-55(92)67(107)86-47(16-8-24-79-72(75)76)61(101)90-52(70(110)111)31-58(97)98)35-113-112-34-53(83-38(2)94)66(106)85-48(21-22-57(95)96)62(102)89-51(30-43-33-77-36-81-43)65(105)87-49(28-39-19-20-40-11-3-4-12-41(40)27-39)64(104)84-46(15-7-23-78-71(73)74)60(100)88-50(63(103)82-37)29-42-32-80-45-14-6-5-13-44(42)45/h3-6,11-14,19-20,27,32-33,36-37,46-56,80H,7-10,15-18,21-26,28-31,34-35H2,1-2H3,(H,77,81)(H,82,103)(H,83,94)(H,84,104)(H,85,106)(H,86,107)(H,87,105)(H,88,100)(H,89,102)(H,90,101)(H,91,99)(H,95,96)(H,97,98)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t37-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKey	BERQVCCIISORDC-SEDKWXCQSA-N
XLogP	-2.71
TPSA	611.79 Å²
H-Bond Donors	21
H-Bond Acceptors	20
Rotatable Bonds	27
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.81
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	21
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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]amino]butanedioic acid (CID 175995768) 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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]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](CCCN/C(N)=N/[H])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]-5-carbamimidamidopentanoyl]amino]butanedioic acid?

The InChIKey is BERQVCCIISORDC-SEDKWXCQSA-N. The full InChI is InChI=1S/C72H95N21O18S2/c1-37-59(99)91-54(68(108)93-26-10-18-56(93)69(109)92-25-9-17-55(92)67(107)86-47(16-8-24-79-72(75)76)61(101)90-52(70(110)111)31-58(97)98)35-113-112-34-53(83-38(2)94)66(106)85-48(21-22-57(95)96)62(102)89-51(30-43-33-77-36-81-43)65(105)87-49(28-39-19-20-40-11-3-4-12-41(40)27-39)64(104)84-46(15-7-23-78-71(73)74)60(100)88-50(63(103)82-37)29-42-32-80-45-14-6-5-13-44(42)45/h3-6,11-14,19-20,27,32-33,36-37,46-56,80H,7-10,15-18,21-26,28-31,34-35H2,1-2H3,(H,77,81)(H,82,103)(H,83,94)(H,84,104)(H,85,106)(H,86,107)(H,87,105)(H,88,100)(H,89,102)(H,90,101)(H,91,99)(H,95,96)(H,97,98)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t37-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-/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]-5-carbamimidamidopentanoyl]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]-5-carbamimidamidopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 175995768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).