(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid

C36H42N4O11S — CID 163702501

IUPAC(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid
SMILESCC(C)[C@H](NC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C36H42N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32,34,37,46H,20-22H2,1-2H3,(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32?,34?/m1/s1
InChIKeyKCGGSXMVXRNROP-GGZCJCTDSA-N
MW738.82 g/mol
LogP2.49
Rot. Bonds19

About (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid

(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid (PubChem CID 163702501) has the molecular formula C36H42N4O11S and a molecular weight of 738.82 g/mol. Its IUPAC name is (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid
PubChem CID163702501
Molecular FormulaC36H42N4O11S
Molecular Weight738.82 g/mol
Exact Mass738.26
IUPAC Name(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid
SMILESCC(C)[C@H](NC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C36H42N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32,34,37,46H,20-22H2,1-2H3,(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32?,34?/m1/s1
InChIKeyKCGGSXMVXRNROP-GGZCJCTDSA-N
XLogP2.49
TPSA237.53 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.82
LogP ≤ 52.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-propan-2-ylsulfonylpent-4-enoic acid
CID 88542587
(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
CID 135202243
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]pent-4-enoic acid
CID 143896013
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pent-4-enoic acid
CID 70244590
3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
CID 129067283
(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 71471002
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70535208

Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid?
The IUPAC name of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid (CID 163702501) is (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid.
What is the SMILES notation for (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid?
The canonical SMILES for (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid is CC(C)[C@H](NC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O.
What is the InChIKey of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid?
The InChIKey is KCGGSXMVXRNROP-GGZCJCTDSA-N. The full InChI is InChI=1S/C36H42N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32,34,37,46H,20-22H2,1-2H3,(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32?,34?/m1/s1.
What are the key properties of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid?
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid has a molecular weight of 738.82 g/mol, XLogP of 2.49, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid is sourced from PubChem (CID 163702501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).