(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 166639861) has the molecular formula C69H91N19O16S2 and a molecular weight of 1506.74 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID	166639861
Molecular Formula	C69H91N19O16S2
Molecular Weight	1506.74 g/mol
Exact Mass	1505.63
IUPAC Name	(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
InChI	InChI=1S/C69H91N19O16S2/c70-23-6-5-14-45(61(96)86-51(68(103)104)32-55(71)89)82-65(100)53-16-8-25-87(53)67(102)54-17-9-26-88(54)66(101)52-36-106-105-27-22-56(90)79-47(20-21-58(92)93)62(97)85-50(31-42-34-74-37-78-42)64(99)83-48(29-38-18-19-39-10-1-2-11-40(39)28-38)63(98)81-46(15-7-24-75-69(72)73)60(95)84-49(59(94)77-35-57(91)80-52)30-41-33-76-44-13-4-3-12-43(41)44/h1-4,10-13,18-19,28,33-34,37,45-54,76H,5-9,14-17,20-27,29-32,35-36,70H2,(H2,71,89)(H,74,78)(H,77,94)(H,79,90)(H,80,91)(H,81,98)(H,82,100)(H,83,99)(H,84,95)(H,85,97)(H,86,96)(H,92,93)(H,103,104)(H4,72,73,75)/t45-,46-,47-,48?,49?,50?,51-,52-,53-,54-/m0/s1
InChIKey	RFMOGPSXMCHBKU-POCXYWRMSA-N
XLogP	-1.95
TPSA	552.60 Å²
H-Bond Donors	18
H-Bond Acceptors	19
Rotatable Bonds	26
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.74
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid (CID 166639861) is (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is RFMOGPSXMCHBKU-POCXYWRMSA-N. The full InChI is InChI=1S/C69H91N19O16S2/c70-23-6-5-14-45(61(96)86-51(68(103)104)32-55(71)89)82-65(100)53-16-8-25-87(53)67(102)54-17-9-26-88(54)66(101)52-36-106-105-27-22-56(90)79-47(20-21-58(92)93)62(97)85-50(31-42-34-74-37-78-42)64(99)83-48(29-38-18-19-39-10-1-2-11-40(39)28-38)63(98)81-46(15-7-24-75-69(72)73)60(95)84-49(59(94)77-35-57(91)80-52)30-41-33-76-44-13-4-3-12-43(41)44/h1-4,10-13,18-19,28,33-34,37,45-54,76H,5-9,14-17,20-27,29-32,35-36,70H2,(H2,71,89)(H,74,78)(H,77,94)(H,79,90)(H,80,91)(H,81,98)(H,82,100)(H,83,99)(H,84,95)(H,85,97)(H,86,96)(H,92,93)(H,103,104)(H4,72,73,75)/t45-,46-,47-,48?,49?,50?,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,13S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166639861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).