(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C28H41N3O7S2 — CID 508537

IUPAC(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H41N3O7S2/c1-5-11-25(30-39(35,36)23-12-7-6-8-13-23)27(32)29-19-10-9-14-26(28(33)34)31(20-21(2)3)40(37,38)24-17-15-22(4)16-18-24/h6-8,12-13,15-18,21,25-26,30H,5,9-11,14,19-20H2,1-4H3,(H,29,32)(H,33,34)/t25-,26-/m0/s1
InChIKeySMOUYDCFVQNWCU-UIOOFZCWSA-N
MW595.78 g/mol
LogP3.53
Rot. Bonds17

About (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508537) has the molecular formula C28H41N3O7S2 and a molecular weight of 595.78 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID508537
Molecular FormulaC28H41N3O7S2
Molecular Weight595.78 g/mol
Exact Mass595.24
IUPAC Name(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H41N3O7S2/c1-5-11-25(30-39(35,36)23-12-7-6-8-13-23)27(32)29-19-10-9-14-26(28(33)34)31(20-21(2)3)40(37,38)24-17-15-22(4)16-18-24/h6-8,12-13,15-18,21,25-26,30H,5,9-11,14,19-20H2,1-4H3,(H,29,32)(H,33,34)/t25-,26-/m0/s1
InChIKeySMOUYDCFVQNWCU-UIOOFZCWSA-N
XLogP3.53
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508575
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
(2S)-6-[[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508588
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
CID 508608
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23676901
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
CID 23664282
N-heptyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 4624697
(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508624
(2R)-2-[(4-methylphenyl)sulfonylamino]-N,N'-dipropylpentanediamide
CID 7126519

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508537) is (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is CCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is SMOUYDCFVQNWCU-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H41N3O7S2/c1-5-11-25(30-39(35,36)23-12-7-6-8-13-23)27(32)29-19-10-9-14-26(28(33)34)31(20-21(2)3)40(37,38)24-17-15-22(4)16-18-24/h6-8,12-13,15-18,21,25-26,30H,5,9-11,14,19-20H2,1-4H3,(H,29,32)(H,33,34)/t25-,26-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 595.78 g/mol, XLogP of 3.53, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).