(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143355238) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID	143355238
Molecular Formula	C31H45N5O5
Molecular Weight	567.73 g/mol
Exact Mass	567.34
IUPAC Name	(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILES	CC(C)(C)C(NC(=O)NC1(Cc2ccccc2)CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChI	InChI=1S/C31H45N5O5/c1-30(2,3)25(34-29(41)35-31(15-7-8-16-31)19-21-10-5-4-6-11-21)28(40)36-17-9-12-23(36)27(39)33-22(18-20-13-14-20)24(37)26(32)38/h4-6,10-11,20,22-23,25H,7-9,12-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t22?,23-,25?/m0/s1
InChIKey	QNJZKAKZWICNLH-KJXWVISYSA-N
XLogP	2.59
TPSA	150.70 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	2.59
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-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143355238) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)NC1(Cc2ccccc2)CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QNJZKAKZWICNLH-KJXWVISYSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-30(2,3)25(34-29(41)35-31(15-7-8-16-31)19-21-10-5-4-6-11-21)28(40)36-17-9-12-23(36)27(39)33-22(18-20-13-14-20)24(37)26(32)38/h4-6,10-11,20,22-23,25H,7-9,12-19H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t22?,23-,25?/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 567.73 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143355238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).