(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid

C27H32N4O8 — CID 15631137

IUPAC(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C27H32N4O8/c28-14-6-10-19(30-27(38)39-16-17-7-2-1-3-8-17)24(33)29-20(25(34)35)12-13-23(32)31-21-11-5-4-9-18(21)15-22(31)26(36)37/h1-5,7-9,11,19-20,22H,6,10,12-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t19-,20+,22-/m0/s1
InChIKeyVNDWCJSMHHHBKO-VWPQPMDRSA-N
MW540.57 g/mol
LogP1.41
Rot. Bonds13

About (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 15631137) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID15631137
Molecular FormulaC27H32N4O8
Molecular Weight540.57 g/mol
Exact Mass540.22
IUPAC Name(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C27H32N4O8/c28-14-6-10-19(30-27(38)39-16-17-7-2-1-3-8-17)24(33)29-20(25(34)35)12-13-23(32)31-21-11-5-4-9-18(21)15-22(31)26(36)37/h1-5,7-9,11,19-20,22H,6,10,12-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t19-,20+,22-/m0/s1
InChIKeyVNDWCJSMHHHBKO-VWPQPMDRSA-N
XLogP1.41
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 15631018
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
CID 70303720
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 54508286
(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 18632164
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid
CID 162697212

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 15631137) is (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid is NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is VNDWCJSMHHHBKO-VWPQPMDRSA-N. The full InChI is InChI=1S/C27H32N4O8/c28-14-6-10-19(30-27(38)39-16-17-7-2-1-3-8-17)24(33)29-20(25(34)35)12-13-23(32)31-21-11-5-4-9-18(21)15-22(31)26(36)37/h1-5,7-9,11,19-20,22H,6,10,12-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t19-,20+,22-/m0/s1.
What are the key properties of (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 1.41, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 15631137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).