(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid

C29H33N3O8 — CID 59879206

IUPAC(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)NC1
InChIInChI=1S/C29H33N3O8/c1-18(2)26(32-29(38)40-16-20-11-7-4-8-12-20)28(37)31-22(14-25(34)35)23(33)17-39-24-15-30-27(36)21(24)13-19-9-5-3-6-10-19/h3-12,18,22,26H,13-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)/t22-,26-/m0/s1
InChIKeyYANCSTAJVDXERM-NVQXNPDNSA-N
MW551.60 g/mol
LogP2.11
Rot. Bonds14

About (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid

(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid (PubChem CID 59879206) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
PubChem CID59879206
Molecular FormulaC29H33N3O8
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Name(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)NC1
InChIInChI=1S/C29H33N3O8/c1-18(2)26(32-29(38)40-16-20-11-7-4-8-12-20)28(37)31-22(14-25(34)35)23(33)17-39-24-15-30-27(36)21(24)13-19-9-5-3-6-10-19/h3-12,18,22,26H,13-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)/t22-,26-/m0/s1
InChIKeyYANCSTAJVDXERM-NVQXNPDNSA-N
XLogP2.11
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

(3S,6S)-3-[2-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetyl]-7-methyl-5-oxo-6-(phenylmethoxycarbonylamino)octanoic acid;(3S,6S)-3-[2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]acetyl]-5-oxo-6-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoic acid
CID 159117262
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium
CID 10458787
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid (CID 59879206) is (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(Cc2ccccc2)C(=O)NC1.
What is the InChIKey of (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is YANCSTAJVDXERM-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-18(2)26(32-29(38)40-16-20-11-7-4-8-12-20)28(37)31-22(14-25(34)35)23(33)17-39-24-15-30-27(36)21(24)13-19-9-5-3-6-10-19/h3-12,18,22,26H,13-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)/t22-,26-/m0/s1.
What are the key properties of (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid?
(3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 551.60 g/mol, XLogP of 2.11, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(4-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59879206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).