(1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide

C32H48N6O7S — CID 143315897

About (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide

(1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide (PubChem CID 143315897) has the molecular formula C32H48N6O7S and a molecular weight of 660.84 g/mol. Its IUPAC name is (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
• PubChem CID: 143315897
• Molecular Formula: C32H48N6O7S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.33
• IUPAC Name: (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@H]2C=C2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C32H48N6O7S/c1-9-11-13-22(25(39)28(41)33-14-10-2)34-27(40)24-21-17-20(21)18-38(24)29(42)26(32(6,7)8)36-30(43)35-23(31(3,4)5)19-37-15-12-16-46(37,44)45/h1,10,17,21-24,26H,2,11-16,18-19H2,3-8H3,(H,33,41)(H,34,40)(H2,35,36,43)/t21-,22?,23+,24-,26+/m0/s1
• InChIKey: FGUGWILISBPFMH-KXFXOKRYSA-N
• XLogP: 0.69
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?

The IUPAC name of (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide (CID 143315897) is (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@H]2C=C2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?

The InChIKey is FGUGWILISBPFMH-KXFXOKRYSA-N. The full InChI is InChI=1S/C32H48N6O7S/c1-9-11-13-22(25(39)28(41)33-14-10-2)34-27(40)24-21-17-20(21)18-38(24)29(42)26(32(6,7)8)36-30(43)35-23(31(3,4)5)19-37-15-12-16-46(37,44)45/h1,10,17,21-24,26H,2,11-16,18-19H2,3-8H3,(H,33,41)(H,34,40)(H2,35,36,43)/t21-,22?,23+,24-,26+/m0/s1.

What are the key properties of (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide?

(1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide has a molecular weight of 660.84 g/mol, XLogP of 0.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide is sourced from PubChem (CID 143315897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).