(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid

C33H40N4O10S — CID 129271396

IUPAC(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid
SMILESCC(C)S(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1
InChIInChI=1S/C33H40N4O10S/c1-20(2)48(46)13-12-25(16-28(39)40)35-27(38)18-34-32(44)30(24-14-22-10-6-7-11-23(22)15-24)37-31(43)26(17-29(41)42)36-33(45)47-19-21-8-4-3-5-9-21/h3-13,20,24-26,30H,14-19H2,1-2H3,(H,34,44)(H,35,38)(H,36,45)(H,37,43)(H,39,40)(H,41,42)/b13-12+/t25?,26-,30?,48?/m0/s1
InChIKeyZYCFKXHSGBMVOT-YMVHIUNYSA-N
MW684.77 g/mol
LogP1.40
Rot. Bonds17

About (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid

(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid (PubChem CID 129271396) has the molecular formula C33H40N4O10S and a molecular weight of 684.77 g/mol. Its IUPAC name is (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid
PubChem CID129271396
Molecular FormulaC33H40N4O10S
Molecular Weight684.77 g/mol
Exact Mass684.25
IUPAC Name(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid
SMILESCC(C)S(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1
InChIInChI=1S/C33H40N4O10S/c1-20(2)48(46)13-12-25(16-28(39)40)35-27(38)18-34-32(44)30(24-14-22-10-6-7-11-23(22)15-24)37-31(43)26(17-29(41)42)36-33(45)47-19-21-8-4-3-5-9-21/h3-13,20,24-26,30H,14-19H2,1-2H3,(H,34,44)(H,35,38)(H,36,45)(H,37,43)(H,39,40)(H,41,42)/b13-12+/t25?,26-,30?,48?/m0/s1
InChIKeyZYCFKXHSGBMVOT-YMVHIUNYSA-N
XLogP1.40
TPSA217.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
CID 143895989
(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 129271492
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate
CID 129271519
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid?
The IUPAC name of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid (CID 129271396) is (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid.
What is the SMILES notation for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid?
The canonical SMILES for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid is CC(C)S(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1.
What is the InChIKey of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid?
The InChIKey is ZYCFKXHSGBMVOT-YMVHIUNYSA-N. The full InChI is InChI=1S/C33H40N4O10S/c1-20(2)48(46)13-12-25(16-28(39)40)35-27(38)18-34-32(44)30(24-14-22-10-6-7-11-23(22)15-24)37-31(43)26(17-29(41)42)36-33(45)47-19-21-8-4-3-5-9-21/h3-13,20,24-26,30H,14-19H2,1-2H3,(H,34,44)(H,35,38)(H,36,45)(H,37,43)(H,39,40)(H,41,42)/b13-12+/t25?,26-,30?,48?/m0/s1.
What are the key properties of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid?
(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid has a molecular weight of 684.77 g/mol, XLogP of 1.40, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]acetyl]amino]-5-propan-2-ylsulfinylpent-4-enoic acid is sourced from PubChem (CID 129271396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).