(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid

C38H51N3O8S — CID 508608

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C38H51N3O8S/c1-27(2)25-41(50(46,47)32-21-15-28(3)16-22-32)34(36(43)44)14-10-11-23-39-35(42)33(40-37(45)49-38(4,5)6)24-29-17-19-31(20-18-29)48-26-30-12-8-7-9-13-30/h7-9,12-13,15-22,27,33-34H,10-11,14,23-26H2,1-6H3,(H,39,42)(H,40,45)(H,43,44)/t33-,34-/m0/s1
InChIKeySGHRQNDRPHXEAM-HEVIKAOCSA-N
MW709.91 g/mol
LogP6.10
Rot. Bonds18

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 508608) has the molecular formula C38H51N3O8S and a molecular weight of 709.91 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
PubChem CID508608
Molecular FormulaC38H51N3O8S
Molecular Weight709.91 g/mol
Exact Mass709.34
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C38H51N3O8S/c1-27(2)25-41(50(46,47)32-21-15-28(3)16-22-32)34(36(43)44)14-10-11-23-39-35(42)33(40-37(45)49-38(4,5)6)24-29-17-19-31(20-18-29)48-26-30-12-8-7-9-13-30/h7-9,12-13,15-22,27,33-34H,10-11,14,23-26H2,1-6H3,(H,39,42)(H,40,45)(H,43,44)/t33-,34-/m0/s1
InChIKeySGHRQNDRPHXEAM-HEVIKAOCSA-N
XLogP6.10
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508537
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 95370557
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 139915457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid?
The IUPAC name of (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) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid?
The InChIKey is SGHRQNDRPHXEAM-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H51N3O8S/c1-27(2)25-41(50(46,47)32-21-15-28(3)16-22-32)34(36(43)44)14-10-11-23-39-35(42)33(40-37(45)49-38(4,5)6)24-29-17-19-31(20-18-29)48-26-30-12-8-7-9-13-30/h7-9,12-13,15-22,27,33-34H,10-11,14,23-26H2,1-6H3,(H,39,42)(H,40,45)(H,43,44)/t33-,34-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 709.91 g/mol, XLogP of 6.10, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 508608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).