(2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide

About (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide

(2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide (PubChem CID 162578049) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide.

Molecular Properties

Compound Name	(2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide
PubChem CID	162578049
Molecular Formula	C29H36F3N5O3
Molecular Weight	559.63 g/mol
Exact Mass	559.28
IUPAC Name	(2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide
SMILES	CC(C)C[C@H](N)C(=O)NC1(C(O)NC2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1
InChI	InChI=1S/C29H36F3N5O3/c1-17(2)16-21(33)25(38)36-28(14-6-7-15-28)27(40)35-24-26(39)37(3)22-9-5-4-8-20(22)23(34-24)18-10-12-19(13-11-18)29(30,31)32/h4-5,8-13,17,21,24,27,35,40H,6-7,14-16,33H2,1-3H3,(H,36,38)/t21-,24?,27?/m0/s1
InChIKey	QZMKUKXPIYBGDV-VVJOPDHISA-N
XLogP	3.56
TPSA	120.05 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide (CID 162578049) is (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NC1(C(O)NC2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1.

What is the InChIKey of (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide?

The InChIKey is QZMKUKXPIYBGDV-VVJOPDHISA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-17(2)16-21(33)25(38)36-28(14-6-7-15-28)27(40)35-24-26(39)37(3)22-9-5-4-8-20(22)23(34-24)18-10-12-19(13-11-18)29(30,31)32/h4-5,8-13,17,21,24,27,35,40H,6-7,14-16,33H2,1-3H3,(H,36,38)/t21-,24?,27?/m0/s1.

What are the key properties of (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide?

(2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide has a molecular weight of 559.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[1-[hydroxy-[[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]amino]methyl]cyclopentyl]-4-methylpentanamide is sourced from PubChem (CID 162578049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).