(2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C35H49N5O7S — CID 508606

IUPAC(2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C35H49N5O7S/c1-25(2)21-40(48(45,46)29-17-15-26(3)16-18-29)31(33(42)43)14-10-11-19-36-32(41)30(38-34(44)47-35(4,5)6)20-28-23-39(24-37-28)22-27-12-8-7-9-13-27/h7-9,12-13,15-18,23-25,30-31H,10-11,14,19-22H2,1-6H3,(H,36,41)(H,38,44)(H,42,43)/t30-,31-/m0/s1
InChIKeyUWNDVODIZRMRBS-CONSDPRKSA-N
MW683.87 g/mol
LogP4.76
Rot. Bonds17

About (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508606) has the molecular formula C35H49N5O7S and a molecular weight of 683.87 g/mol. Its IUPAC name is (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID508606
Molecular FormulaC35H49N5O7S
Molecular Weight683.87 g/mol
Exact Mass683.34
IUPAC Name(2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C35H49N5O7S/c1-25(2)21-40(48(45,46)29-17-15-26(3)16-18-29)31(33(42)43)14-10-11-19-36-32(41)30(38-34(44)47-35(4,5)6)20-28-23-39(24-37-28)22-27-12-8-7-9-13-27/h7-9,12-13,15-18,23-25,30-31H,10-11,14,19-22H2,1-6H3,(H,36,41)(H,38,44)(H,42,43)/t30-,31-/m0/s1
InChIKeyUWNDVODIZRMRBS-CONSDPRKSA-N
XLogP4.76
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.87
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508606) is (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is UWNDVODIZRMRBS-CONSDPRKSA-N. The full InChI is InChI=1S/C35H49N5O7S/c1-25(2)21-40(48(45,46)29-17-15-26(3)16-18-29)31(33(42)43)14-10-11-19-36-32(41)30(38-34(44)47-35(4,5)6)20-28-23-39(24-37-28)22-27-12-8-7-9-13-27/h7-9,12-13,15-18,23-25,30-31H,10-11,14,19-22H2,1-6H3,(H,36,41)(H,38,44)(H,42,43)/t30-,31-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 683.87 g/mol, XLogP of 4.76, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).