(2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide

About (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide

(2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide (PubChem CID 174217096) has the molecular formula C31H46ClN4O6P and a molecular weight of 637.16 g/mol. Its IUPAC name is (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name	(2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide
PubChem CID	174217096
Molecular Formula	C31H46ClN4O6P
Molecular Weight	637.16 g/mol
Exact Mass	636.28
IUPAC Name	(2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide
SMILES	CCC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccc(P(C)(C)=O)cc1Cl
InChI	InChI=1S/C31H46ClN4O6P/c1-7-18(22-11-10-21(16-23(22)32)43(5,6)42)15-26(37)35-25(17-31(2,3)4)29(40)36-24(14-19-12-13-33-28(19)39)27(38)30(41)34-20-8-9-20/h10-11,16,18-20,24-25H,7-9,12-15,17H2,1-6H3,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/t18?,19?,24?,25-/m0/s1
InChIKey	BXEYJMOCSJTRSK-PTIMJTKFSA-N
XLogP	3.25
TPSA	150.54 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.16
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide (CID 174217096) is (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide is CCC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccc(P(C)(C)=O)cc1Cl.

What is the InChIKey of (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is BXEYJMOCSJTRSK-PTIMJTKFSA-N. The full InChI is InChI=1S/C31H46ClN4O6P/c1-7-18(22-11-10-21(16-23(22)32)43(5,6)42)15-26(37)35-25(17-31(2,3)4)29(40)36-24(14-19-12-13-33-28(19)39)27(38)30(41)34-20-8-9-20/h10-11,16,18-20,24-25H,7-9,12-15,17H2,1-6H3,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/t18?,19?,24?,25-/m0/s1.

What are the key properties of (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide?

(2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 637.16 g/mol, XLogP of 3.25, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(2-chloro-4-dimethylphosphorylphenyl)pentanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).