1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide

C29H40N6O4 — CID 163300668

IUPAC1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide
SMILESCC(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CC(O)CN1C(=O)C(C)N(N)/C=C(\N)C1CC1.NC=O
InChIInChI=1S/C28H37N5O3.CH3NO/c1-18(14-20-8-10-22(11-9-20)21-6-4-3-5-7-21)31-27(35)26-15-24(34)16-32(26)28(36)19(2)33(30)17-25(29)23-12-13-23;2-1-3/h3-11,17-19,23-24,26,34H,12-16,29-30H2,1-2H3,(H,31,35);1H,(H2,2,3)/b25-17-;
InChIKeyGWYOCHBBJDXCAA-JVKBBZCWSA-N
MW536.68 g/mol
LogP1.24
Rot. Bonds9

About 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide

1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide (PubChem CID 163300668) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide.

Molecular Properties

Compound Name1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide
PubChem CID163300668
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Name1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide
SMILESCC(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CC(O)CN1C(=O)C(C)N(N)/C=C(\N)C1CC1.NC=O
InChIInChI=1S/C28H37N5O3.CH3NO/c1-18(14-20-8-10-22(11-9-20)21-6-4-3-5-7-21)31-27(35)26-15-24(34)16-32(26)28(36)19(2)33(30)17-25(29)23-12-13-23;2-1-3/h3-11,17-19,23-24,26,34H,12-16,29-30H2,1-2H3,(H,31,35);1H,(H2,2,3)/b25-17-;
InChIKeyGWYOCHBBJDXCAA-JVKBBZCWSA-N
XLogP1.24
TPSA168.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide?
The IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide (CID 163300668) is 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide.
What is the SMILES notation for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide?
The canonical SMILES for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide is CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CC(O)CN1C(=O)C(C)N(N)/C=C(\N)C1CC1.NC=O.
What is the InChIKey of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide?
The InChIKey is GWYOCHBBJDXCAA-JVKBBZCWSA-N. The full InChI is InChI=1S/C28H37N5O3.CH3NO/c1-18(14-20-8-10-22(11-9-20)21-6-4-3-5-7-21)31-27(35)26-15-24(34)16-32(26)28(36)19(2)33(30)17-25(29)23-12-13-23;2-1-3/h3-11,17-19,23-24,26,34H,12-16,29-30H2,1-2H3,(H,31,35);1H,(H2,2,3)/b25-17-;.
What are the key properties of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide?
1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide has a molecular weight of 536.68 g/mol, XLogP of 1.24, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]propanoyl]-4-hydroxy-N-[1-(4-phenylphenyl)propan-2-yl]pyrrolidine-2-carboxamide;formamide is sourced from PubChem (CID 163300668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).