(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C29H48N6O6 — CID 143352403

About (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143352403) has the molecular formula C29H48N6O6 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143352403
• Molecular Formula: C29H48N6O6
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.36
• IUPAC Name: (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1
• InChI: InChI=1S/C29H48N6O6/c1-28(2,3)21(17-34-14-8-7-11-22(34)37)32-27(41)33-23(29(4,5)6)26(40)35-15-9-10-19(35)24(38)30-16-20(36)25(39)31-18-12-13-18/h18-19,21,23H,7-17H2,1-6H3,(H,30,38)(H,31,39)(H2,32,33,41)/t19-,21+,23+/m0/s1
• InChIKey: NBLWFAHOOMRFNH-XKCSPQBFSA-N
• XLogP: 1.08
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143352403) is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NBLWFAHOOMRFNH-XKCSPQBFSA-N. The full InChI is InChI=1S/C29H48N6O6/c1-28(2,3)21(17-34-14-8-7-11-22(34)37)32-27(41)33-23(29(4,5)6)26(40)35-15-9-10-19(35)24(38)30-16-20(36)25(39)31-18-12-13-18/h18-19,21,23H,7-17H2,1-6H3,(H,30,38)(H,31,39)(H2,32,33,41)/t19-,21+,23+/m0/s1.

What are the key properties of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143352403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).