4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C29H34N6O9 — CID 6540258

IUPAC4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H34N6O9/c1-18(31-24(36)13-14-26(38)39)27(40)30-17-25(37)34-15-5-8-23(34)29(42)33-22(16-19-6-3-2-4-7-19)28(41)32-20-9-11-21(12-10-20)35(43)44/h2-4,6-7,9-12,18,22-23H,5,8,13-17H2,1H3,(H,30,40)(H,31,36)(H,32,41)(H,33,42)(H,38,39)/t18-,22-,23-/m0/s1
InChIKeyVSEGOTQZYWBMCQ-TZYHBYERSA-N
MW610.62 g/mol
LogP0.74
Rot. Bonds14

About 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 6540258) has the molecular formula C29H34N6O9 and a molecular weight of 610.62 g/mol. Its IUPAC name is 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID6540258
Molecular FormulaC29H34N6O9
Molecular Weight610.62 g/mol
Exact Mass610.24
IUPAC Name4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H34N6O9/c1-18(31-24(36)13-14-26(38)39)27(40)30-17-25(37)34-15-5-8-23(34)29(42)33-22(16-19-6-3-2-4-7-19)28(41)32-20-9-11-21(12-10-20)35(43)44/h2-4,6-7,9-12,18,22-23H,5,8,13-17H2,1H3,(H,30,40)(H,31,36)(H,32,41)(H,33,42)(H,38,39)/t18-,22-,23-/m0/s1
InChIKeyVSEGOTQZYWBMCQ-TZYHBYERSA-N
XLogP0.74
TPSA217.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 6540258) is 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is VSEGOTQZYWBMCQ-TZYHBYERSA-N. The full InChI is InChI=1S/C29H34N6O9/c1-18(31-24(36)13-14-26(38)39)27(40)30-17-25(37)34-15-5-8-23(34)29(42)33-22(16-19-6-3-2-4-7-19)28(41)32-20-9-11-21(12-10-20)35(43)44/h2-4,6-7,9-12,18,22-23H,5,8,13-17H2,1H3,(H,30,40)(H,31,36)(H,32,41)(H,33,42)(H,38,39)/t18-,22-,23-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 610.62 g/mol, XLogP of 0.74, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 6540258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).