4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide

C36H64N6O7S — CID 143362228

About 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide

4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide (PubChem CID 143362228) has the molecular formula C36H64N6O7S and a molecular weight of 725.01 g/mol. Its IUPAC name is 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide.

Molecular Properties

• Compound Name: 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide
• PubChem CID: 143362228
• Molecular Formula: C36H64N6O7S
• Molecular Weight: 725.01 g/mol
• Exact Mass: 724.46
• IUPAC Name: 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCS1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H64N6O7S/c1-10-17-37-32(45)29(43)26(21-24-14-13-15-24)38-31(44)28-25(23(2)3)16-19-42(28)33(46)30(36(7,8)9)40-34(47)39-27(35(4,5)6)22-41-18-11-12-20-50(41,48)49/h10,23-28,30-31,38,44H,1,11-22H2,2-9H3,(H,37,45)(H2,39,40,47)/t25-,26?,27-,28+,30-,31?/m1/s1
• InChIKey: HFFXDGGONKBQLL-HODFQFOKSA-N
• XLogP: 2.75
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.01
LogP ≤ 5	2.75
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide?

The IUPAC name of 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide (CID 143362228) is 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide.

What is the SMILES notation for 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide?

The canonical SMILES for 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCS1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide?

The InChIKey is HFFXDGGONKBQLL-HODFQFOKSA-N. The full InChI is InChI=1S/C36H64N6O7S/c1-10-17-37-32(45)29(43)26(21-24-14-13-15-24)38-31(44)28-25(23(2)3)16-19-42(28)33(46)30(36(7,8)9)40-34(47)39-27(35(4,5)6)22-41-18-11-12-20-50(41,48)49/h10,23-28,30-31,38,44H,1,11-22H2,2-9H3,(H,37,45)(H2,39,40,47)/t25-,26?,27-,28+,30-,31?/m1/s1.

What are the key properties of 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide?

4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide has a molecular weight of 725.01 g/mol, XLogP of 2.75, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclobutyl-3-[[[(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxo-N-prop-2-enylbutanamide is sourced from PubChem (CID 143362228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).