(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide

About (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide (PubChem CID 175744518) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide.

Molecular Properties

Compound Name	(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide
PubChem CID	175744518
Molecular Formula	C28H40N4O5
Molecular Weight	512.65 g/mol
Exact Mass	512.30
IUPAC Name	(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide
SMILES	CC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccccc1
InChI	InChI=1S/C28H40N4O5/c1-17(18-8-6-5-7-9-18)14-23(33)31-22(16-28(2,3)4)26(36)32-21(15-19-12-13-29-25(19)35)24(34)27(37)30-20-10-11-20/h5-9,17,19-22H,10-16H2,1-4H3,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/t17?,19-,21?,22-/m0/s1
InChIKey	PHUBLWDKKYDFGK-KXALBIEPSA-N
XLogP	1.96
TPSA	133.47 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide?

The IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide (CID 175744518) is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide.

What is the SMILES notation for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide?

The canonical SMILES for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide is CC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccccc1.

What is the InChIKey of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide?

The InChIKey is PHUBLWDKKYDFGK-KXALBIEPSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-17(18-8-6-5-7-9-18)14-23(33)31-22(16-28(2,3)4)26(36)32-21(15-19-12-13-29-25(19)35)24(34)27(37)30-20-10-11-20/h5-9,17,19-22H,10-16H2,1-4H3,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/t17?,19-,21?,22-/m0/s1.

What are the key properties of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide?

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide has a molecular weight of 512.65 g/mol, XLogP of 1.96, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide is sourced from PubChem (CID 175744518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).