3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide

C35H58N6O7S — CID 160523054

About 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide

3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide (PubChem CID 160523054) has the molecular formula C35H58N6O7S and a molecular weight of 706.95 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
• PubChem CID: 160523054
• Molecular Formula: C35H58N6O7S
• Molecular Weight: 706.95 g/mol
• Exact Mass: 706.41
• IUPAC Name: 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCN(CC2CC2)S1(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C35H58N6O7S/c1-33(2,3)25(19-40-14-13-39(49(40,47)48)17-21-11-12-21)37-32(46)38-29(34(4,5)6)31(45)41-18-23-26(35(23,7)8)27(41)24(42)16-22(15-20-9-10-20)28(43)30(36)44/h20-23,25-27,29H,9-19H2,1-8H3,(H2,36,44)(H2,37,38,46)/t22?,23-,25+,26-,27+,29+/m0/s1
• InChIKey: QUNKVHIOZNNNRF-AKWKPJQMSA-N
• XLogP: 2.30
• TPSA: 179.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.95
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
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 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

The IUPAC name of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide (CID 160523054) is 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide.

What is the SMILES notation for 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

The canonical SMILES for 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide is CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCN(CC2CC2)S1(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

The InChIKey is QUNKVHIOZNNNRF-AKWKPJQMSA-N. The full InChI is InChI=1S/C35H58N6O7S/c1-33(2,3)25(19-40-14-13-39(49(40,47)48)17-21-11-12-21)37-32(46)38-29(34(4,5)6)31(45)41-18-23-26(35(23,7)8)27(41)24(42)16-22(15-20-9-10-20)28(43)30(36)44/h20-23,25-27,29H,9-19H2,1-8H3,(H2,36,44)(H2,37,38,46)/t22?,23-,25+,26-,27+,29+/m0/s1.

What are the key properties of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide has a molecular weight of 706.95 g/mol, XLogP of 2.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[5-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide is sourced from PubChem (CID 160523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).