(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H55N5O8S — CID 70672772

About (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672772) has the molecular formula C33H55N5O8S and a molecular weight of 681.90 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672772
• Molecular Formula: C33H55N5O8S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.38
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCOCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H55N5O8S/c1-8-11-21(25(39)28(41)34-15-9-2)35-27(40)24-23-20(32(23,6)7)19-38(24)29(42)26(31(3,4)5)36-30(43)37-33(13-16-46-17-14-33)22-12-10-18-47(22,44)45/h20-24,26H,8-19H2,1-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t20-,21-,22?,23-,24-,26+/m0/s1
• InChIKey: NAENYGKZYLGJBS-RAZGHCHGSA-N
• XLogP: 1.69
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672772) is (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCOCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NAENYGKZYLGJBS-RAZGHCHGSA-N. The full InChI is InChI=1S/C33H55N5O8S/c1-8-11-21(25(39)28(41)34-15-9-2)35-27(40)24-23-20(32(23,6)7)19-38(24)29(42)26(31(3,4)5)36-30(43)37-33(13-16-46-17-14-33)22-12-10-18-47(22,44)45/h20-24,26H,8-19H2,1-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t20-,21-,22?,23-,24-,26+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 681.90 g/mol, XLogP of 1.69, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).