(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

C32H55N7O6 — CID 143354854

About (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 143354854) has the molecular formula C32H55N7O6 and a molecular weight of 633.84 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 143354854
• Molecular Formula: C32H55N7O6
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.42
• IUPAC Name: (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H55N7O6/c1-10-13-33-26(41)22(40)18-35-27(42)24-21(17-20(2)3)12-16-39(24)28(43)25(32(7,8)9)37-29(44)36-23(31(4,5)6)19-38-15-11-14-34-30(38)45/h10,20-21,23-25H,1,11-19H2,2-9H3,(H,33,41)(H,34,45)(H,35,42)(H2,36,37,44)/t21-,23-,24+,25-/m1/s1
• InChIKey: CXUSHFRLTOTOKN-MJTJJFPGSA-N
• XLogP: 1.78
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 143354854) is (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is CXUSHFRLTOTOKN-MJTJJFPGSA-N. The full InChI is InChI=1S/C32H55N7O6/c1-10-13-33-26(41)22(40)18-35-27(42)24-21(17-20(2)3)12-16-39(24)28(43)25(32(7,8)9)37-29(44)36-23(31(4,5)6)19-38-15-11-14-34-30(38)45/h10,20-21,23-25H,1,11-19H2,2-9H3,(H,33,41)(H,34,45)(H,35,42)(H2,36,37,44)/t21-,23-,24+,25-/m1/s1.

What are the key properties of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?

(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 633.84 g/mol, XLogP of 1.78, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).