(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid

C23H34N4O7S2 — CID 10580148

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid
SMILESO=C(CS)NCC(CNC(=O)CS)CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O7S2/c28-19(10-17(11-25-20(29)14-35)12-26-21(30)15-36)24-9-5-4-8-18(22(31)32)27-23(33)34-13-16-6-2-1-3-7-16/h1-3,6-7,17-18,35-36H,4-5,8-15H2,(H,24,28)(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t18-/m0/s1
InChIKeyNSQXVTKRLOCFOQ-SFHVURJKSA-N
MW542.68 g/mol
LogP0.75
Rot. Bonds17

About (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid (PubChem CID 10580148) has the molecular formula C23H34N4O7S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid
PubChem CID10580148
Molecular FormulaC23H34N4O7S2
Molecular Weight542.68 g/mol
Exact Mass542.19
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid
SMILESO=C(CS)NCC(CNC(=O)CS)CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O7S2/c28-19(10-17(11-25-20(29)14-35)12-26-21(30)15-36)24-9-5-4-8-18(22(31)32)27-23(33)34-13-16-6-2-1-3-7-16/h1-3,6-7,17-18,35-36H,4-5,8-15H2,(H,24,28)(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t18-/m0/s1
InChIKeyNSQXVTKRLOCFOQ-SFHVURJKSA-N
XLogP0.75
TPSA162.93 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid (CID 10580148) is (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid is O=C(CS)NCC(CNC(=O)CS)CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid?
The InChIKey is NSQXVTKRLOCFOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N4O7S2/c28-19(10-17(11-25-20(29)14-35)12-26-21(30)15-36)24-9-5-4-8-18(22(31)32)27-23(33)34-13-16-6-2-1-3-7-16/h1-3,6-7,17-18,35-36H,4-5,8-15H2,(H,24,28)(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid has a molecular weight of 542.68 g/mol, XLogP of 0.75, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 10580148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).