(2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C31H48N6O6S — CID 143359007

About (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143359007) has the molecular formula C31H48N6O6S and a molecular weight of 632.83 g/mol. Its IUPAC name is (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143359007
• Molecular Formula: C31H48N6O6S
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.34
• IUPAC Name: (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C31H48N6O6S/c1-16(2)19-11-13-37(22(19)26(40)34-20(15-18-9-10-18)23(38)27(41)32-8)29(42)25(31(5,6)7)36-30(43)35-21(17(3)4)24(39)28-33-12-14-44-28/h12,14,16-22,25H,9-11,13,15H2,1-8H3,(H,32,41)(H,34,40)(H2,35,36,43)/t19-,20?,21+,22+,25-/m1/s1
• InChIKey: ANLRLCFJODTMDD-NYFFSMCESA-N
• XLogP: 2.54
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143359007) is (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1nccs1)C(C)C)C(C)(C)C.

What is the InChIKey of (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is ANLRLCFJODTMDD-NYFFSMCESA-N. The full InChI is InChI=1S/C31H48N6O6S/c1-16(2)19-11-13-37(22(19)26(40)34-20(15-18-9-10-18)23(38)27(41)32-8)29(42)25(31(5,6)7)36-30(43)35-21(17(3)4)24(39)28-33-12-14-44-28/h12,14,16-22,25H,9-11,13,15H2,1-8H3,(H,32,41)(H,34,40)(H2,35,36,43)/t19-,20?,21+,22+,25-/m1/s1.

What are the key properties of (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 632.83 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143359007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).