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

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

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide (PubChem CID 143359225) has the molecular formula C38H57N5O5 and a molecular weight of 663.90 g/mol. Its IUPAC name is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide
PubChem CID	143359225
Molecular Formula	C38H57N5O5
Molecular Weight	663.90 g/mol
Exact Mass	663.44
IUPAC Name	(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide
SMILES	CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCCC1)C(=O)N1CC[C@H](CC2CCCC2)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChI	InChI=1S/C38H57N5O5/c1-37(2,3)32(41-36(48)42-38(19-10-5-11-20-38)24-27-14-6-4-7-15-27)35(47)43-21-18-28(22-25-12-8-9-13-25)30(43)34(46)40-29(23-26-16-17-26)31(44)33(39)45/h4,6-7,14-15,25-26,28-30,32H,5,8-13,16-24H2,1-3H3,(H2,39,45)(H,40,46)(H2,41,42,48)/t28-,29?,30+,32-/m1/s1
InChIKey	CXCRQOJQWSILFS-KVAACRADSA-N
XLogP	4.78
TPSA	150.70 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	4.78
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,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide (CID 143359225) is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCCC1)C(=O)N1CC[C@H](CC2CCCC2)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

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

The InChIKey is CXCRQOJQWSILFS-KVAACRADSA-N. The full InChI is InChI=1S/C38H57N5O5/c1-37(2,3)32(41-36(48)42-38(19-10-5-11-20-38)24-27-14-6-4-7-15-27)35(47)43-21-18-28(22-25-12-8-9-13-25)30(43)34(46)40-29(23-26-16-17-26)31(44)33(39)45/h4,6-7,14-15,25-26,28-30,32H,5,8-13,16-24H2,1-3H3,(H2,39,45)(H,40,46)(H2,41,42,48)/t28-,29?,30+,32-/m1/s1.

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

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 663.90 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143359225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).