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

C33H50N6O6 — CID 143352544

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

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143352544) has the molecular formula C33H50N6O6 and a molecular weight of 626.80 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143352544
• Molecular Formula: C33H50N6O6
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.38
• IUPAC Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](CC(=O)c2ccccn2)C(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C33H50N6O6/c1-18(2)21-15-25(30(43)36-24(14-20-11-12-20)27(41)29(34)42)39(17-21)31(44)28(33(5,6)7)38-32(45)37-23(19(3)4)16-26(40)22-10-8-9-13-35-22/h8-10,13,18-21,23-25,28H,11-12,14-17H2,1-7H3,(H2,34,42)(H,36,43)(H2,37,38,45)/t21-,23-,24?,25+,28-/m1/s1
• InChIKey: LTDAMXWSENDYJT-JOIXUTKBSA-N
• XLogP: 2.61
• TPSA: 180.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143352544) is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](CC(=O)c2ccccn2)C(C)C)C(C)(C)C)C1.

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

The InChIKey is LTDAMXWSENDYJT-JOIXUTKBSA-N. The full InChI is InChI=1S/C33H50N6O6/c1-18(2)21-15-25(30(43)36-24(14-20-11-12-20)27(41)29(34)42)39(17-21)31(44)28(33(5,6)7)38-32(45)37-23(19(3)4)16-26(40)22-10-8-9-13-35-22/h8-10,13,18-21,23-25,28H,11-12,14-17H2,1-7H3,(H2,34,42)(H,36,43)(H2,37,38,45)/t21-,23-,24?,25+,28-/m1/s1.

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

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 626.80 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3R)-4-methyl-1-oxo-1-pyridin-2-ylpentan-3-yl]carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143352544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).