N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide

C33H44N6O5 — CID 20658012

IUPACN-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide
SMILESCC(C)CCC(=O)N([C@@H](CCNC(=O)c1ccccc1)C(=O)NOCc1ccccc1)N(CC(C)C)C(=O)Cn1ccnc1
InChIInChI=1S/C33H44N6O5/c1-25(2)15-16-30(40)39(38(21-26(3)4)31(41)22-37-20-19-34-24-37)29(17-18-35-32(42)28-13-9-6-10-14-28)33(43)36-44-23-27-11-7-5-8-12-27/h5-14,19-20,24-26,29H,15-18,21-23H2,1-4H3,(H,35,42)(H,36,43)/t29-/m0/s1
InChIKeyVNBZQUDZOJZTLY-LJAQVGFWSA-N
MW604.75 g/mol
LogP3.98
Rot. Bonds16

About N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide

N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide (PubChem CID 20658012) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide
PubChem CID20658012
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC NameN-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide
SMILESCC(C)CCC(=O)N([C@@H](CCNC(=O)c1ccccc1)C(=O)NOCc1ccccc1)N(CC(C)C)C(=O)Cn1ccnc1
InChIInChI=1S/C33H44N6O5/c1-25(2)15-16-30(40)39(38(21-26(3)4)31(41)22-37-20-19-34-24-37)29(17-18-35-32(42)28-13-9-6-10-14-28)33(43)36-44-23-27-11-7-5-8-12-27/h5-14,19-20,24-26,29H,15-18,21-23H2,1-4H3,(H,35,42)(H,36,43)/t29-/m0/s1
InChIKeyVNBZQUDZOJZTLY-LJAQVGFWSA-N
XLogP3.98
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide?
The IUPAC name of N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide (CID 20658012) is N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide.
What is the SMILES notation for N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide?
The canonical SMILES for N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide is CC(C)CCC(=O)N([C@@H](CCNC(=O)c1ccccc1)C(=O)NOCc1ccccc1)N(CC(C)C)C(=O)Cn1ccnc1.
What is the InChIKey of N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide?
The InChIKey is VNBZQUDZOJZTLY-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-25(2)15-16-30(40)39(38(21-26(3)4)31(41)22-37-20-19-34-24-37)29(17-18-35-32(42)28-13-9-6-10-14-28)33(43)36-44-23-27-11-7-5-8-12-27/h5-14,19-20,24-26,29H,15-18,21-23H2,1-4H3,(H,35,42)(H,36,43)/t29-/m0/s1.
What are the key properties of N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide?
N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide has a molecular weight of 604.75 g/mol, XLogP of 3.98, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[(2-imidazol-1-ylacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-4-oxo-4-(phenylmethoxyamino)butyl]benzamide is sourced from PubChem (CID 20658012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).