(2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C35H59N5O6S — CID 143101881

About (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143101881) has the molecular formula C35H59N5O6S and a molecular weight of 677.95 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143101881
• Molecular Formula: C35H59N5O6S
• Molecular Weight: 677.95 g/mol
• Exact Mass: 677.42
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)(C)C)C(C)(C)C)SCCCCC
• InChI: InChI=1S/C35H59N5O6S/c1-11-13-14-20-47-31(26(42)30(44)36-18-12-2)39-29(43)24-23(21(3)4)17-19-40(24)32(45)28(35(8,9)10)38-33(46)37-27(34(5,6)7)25(41)22-15-16-22/h12,21-24,27-28,31H,2,11,13-20H2,1,3-10H3,(H,36,44)(H,39,43)(H2,37,38,46)/t23-,24+,27-,28-,31?/m1/s1
• InChIKey: DIXAOYDTLMSHAG-JMJITODTSA-N
• XLogP: 4.20
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.95
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143101881) is (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)(C)C)C(C)(C)C)SCCCCC.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is DIXAOYDTLMSHAG-JMJITODTSA-N. The full InChI is InChI=1S/C35H59N5O6S/c1-11-13-14-20-47-31(26(42)30(44)36-18-12-2)39-29(43)24-23(21(3)4)17-19-40(24)32(45)28(35(8,9)10)38-33(46)37-27(34(5,6)7)25(41)22-15-16-22/h12,21-24,27-28,31H,2,11,13-20H2,1,3-10H3,(H,36,44)(H,39,43)(H2,37,38,46)/t23-,24+,27-,28-,31?/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 677.95 g/mol, XLogP of 4.20, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143101881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).