(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid

C32H40N4O11S — CID 135202243

IUPAC(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)NC(/C=C/S(C)(=O)=O)CCC(=O)O
InChIInChI=1S/C32H40N4O11S/c1-20(2)27(30(42)33-23(14-15-25(37)38)16-17-48(3,45)46)35-31(43)28(22-12-8-5-9-13-22)36-29(41)24(18-26(39)40)34-32(44)47-19-21-10-6-4-7-11-21/h4-13,16-17,20,23-24,27-28H,14-15,18-19H2,1-3H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)/b17-16+/t23?,24-,27-,28-/m0/s1
InChIKeyBIHZDZMLWJDKNQ-YYYUMPOLSA-N
MW688.76 g/mol
LogP1.66
Rot. Bonds18

About (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid

(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid (PubChem CID 135202243) has the molecular formula C32H40N4O11S and a molecular weight of 688.76 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
PubChem CID135202243
Molecular FormulaC32H40N4O11S
Molecular Weight688.76 g/mol
Exact Mass688.24
IUPAC Name(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)NC(/C=C/S(C)(=O)=O)CCC(=O)O
InChIInChI=1S/C32H40N4O11S/c1-20(2)27(30(42)33-23(14-15-25(37)38)16-17-48(3,45)46)35-31(43)28(22-12-8-5-9-13-22)36-29(41)24(18-26(39)40)34-32(44)47-19-21-10-6-4-7-11-21/h4-13,16-17,20,23-24,27-28H,14-15,18-19H2,1-3H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)/b17-16+/t23?,24-,27-,28-/m0/s1
InChIKeyBIHZDZMLWJDKNQ-YYYUMPOLSA-N
XLogP1.66
TPSA234.37 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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
(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
5-[[1-[[1-[(1-carboxy-4-methylsulfonylbut-3-en-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90788808
(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
(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
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
(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
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
3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 159170187
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid?
The IUPAC name of (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) is (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)NC(/C=C/S(C)(=O)=O)CCC(=O)O.
What is the InChIKey of (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid?
The InChIKey is BIHZDZMLWJDKNQ-YYYUMPOLSA-N. The full InChI is InChI=1S/C32H40N4O11S/c1-20(2)27(30(42)33-23(14-15-25(37)38)16-17-48(3,45)46)35-31(43)28(22-12-8-5-9-13-22)36-29(41)24(18-26(39)40)34-32(44)47-19-21-10-6-4-7-11-21/h4-13,16-17,20,23-24,27-28H,14-15,18-19H2,1-3H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)/b17-16+/t23?,24-,27-,28-/m0/s1.
What are the key properties of (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid?
(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid has a molecular weight of 688.76 g/mol, XLogP of 1.66, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid is sourced from PubChem (CID 135202243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).