(2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C23H39N7O6 — CID 143359747

About (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143359747) has the molecular formula C23H39N7O6 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143359747
• Molecular Formula: C23H39N7O6
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.30
• IUPAC Name: (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)NC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(NC1CC1)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C23H39N7O6/c1-12(2)26-15(31)11-25-22(36)28-17(23(3,4)5)21(35)30-10-6-7-14(30)20(34)29-19(16(32)18(24)33)27-13-8-9-13/h12-14,17,19,27H,6-11H2,1-5H3,(H2,24,33)(H,26,31)(H,29,34)(H2,25,28,36)/t14-,17?,19?/m0/s1
• InChIKey: QCBFPPOEDOILGF-STJZUHDESA-N
• XLogP: -1.54
• TPSA: 191.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143359747) is (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CC(C)NC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(NC1CC1)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QCBFPPOEDOILGF-STJZUHDESA-N. The full InChI is InChI=1S/C23H39N7O6/c1-12(2)26-15(31)11-25-22(36)28-17(23(3,4)5)21(35)30-10-6-7-14(30)20(34)29-19(16(32)18(24)33)27-13-8-9-13/h12-14,17,19,27H,6-11H2,1-5H3,(H2,24,33)(H,26,31)(H,29,34)(H2,25,28,36)/t14-,17?,19?/m0/s1.

What are the key properties of (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of -1.54, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143359747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).