4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide

C34H53N5O6S — CID 143363406

About 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide

4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide (PubChem CID 143363406) has the molecular formula C34H53N5O6S and a molecular weight of 659.89 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide
• PubChem CID: 143363406
• Molecular Formula: C34H53N5O6S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.37
• IUPAC Name: 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide
• SMILES: CSc1ccc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C34H53N5O6S/c1-18(2)23-15-16-39(26(23)31(43)36-24(17-20-9-10-20)28(41)30(35)42)32(44)29(34(5,6)7)38-33(45)37-25(19(3)4)27(40)21-11-13-22(46-8)14-12-21/h11-14,18-20,23-26,29,31,36,43H,9-10,15-17H2,1-8H3,(H2,35,42)(H2,37,38,45)/t23-,24?,25+,26+,29-,31?/m1/s1
• InChIKey: OVAJOEIORHOHEH-MLNCNQNMSA-N
• XLogP: 3.33
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide?

The IUPAC name of 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide (CID 143363406) is 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide.

What is the SMILES notation for 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide?

The canonical SMILES for 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide is CSc1ccc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)C)cc1.

What is the InChIKey of 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide?

The InChIKey is OVAJOEIORHOHEH-MLNCNQNMSA-N. The full InChI is InChI=1S/C34H53N5O6S/c1-18(2)23-15-16-39(26(23)31(43)36-24(17-20-9-10-20)28(41)30(35)42)32(44)29(34(5,6)7)38-33(45)37-25(19(3)4)27(40)21-11-13-22(46-8)14-12-21/h11-14,18-20,23-26,29,31,36,43H,9-10,15-17H2,1-8H3,(H2,35,42)(H2,37,38,45)/t23-,24?,25+,26+,29-,31?/m1/s1.

What are the key properties of 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide?

4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide has a molecular weight of 659.89 g/mol, XLogP of 3.33, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxobutanamide is sourced from PubChem (CID 143363406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).