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

C28H46N6O6 — CID 143362251

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

1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (PubChem CID 143362251) has the molecular formula C28H46N6O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
• PubChem CID: 143362251
• Molecular Formula: C28H46N6O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.35
• IUPAC Name: 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)CNC(=O)C1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCC1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H46N6O6/c1-8-13-29-24(38)19(35)16-30-23(37)18-11-9-15-34(18)25(39)22(28(5,6)7)32-26(40)31-20(27(2,3)4)17-33-14-10-12-21(33)36/h8,18,20,22H,1,9-17H2,2-7H3,(H,29,38)(H,30,37)(H2,31,32,40)/t18?,20-,22-/m1/s1
• InChIKey: LWGOOUKZMCFHEF-KXBOQVSUSA-N
• XLogP: 0.72
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
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 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (CID 143362251) is 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)C1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCC1=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is LWGOOUKZMCFHEF-KXBOQVSUSA-N. The full InChI is InChI=1S/C28H46N6O6/c1-8-13-29-24(38)19(35)16-30-23(37)18-11-9-15-34(18)25(39)22(28(5,6)7)32-26(40)31-20(27(2,3)4)17-33-14-10-12-21(33)36/h8,18,20,22H,1,9-17H2,2-7H3,(H,29,38)(H,30,37)(H2,31,32,40)/t18?,20-,22-/m1/s1.

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

1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide has a molecular weight of 562.71 g/mol, XLogP of 0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143362251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).