1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide

C35H51N5O6S — CID 158397798

About 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide

1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 158397798) has the molecular formula C35H51N5O6S and a molecular weight of 669.89 g/mol. Its IUPAC name is 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• PubChem CID: 158397798
• Molecular Formula: C35H51N5O6S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.36
• IUPAC Name: 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(C(=O)NCc2ccsc2)CCCCC1)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/C35H51N5O6S/c1-33(2,3)28(38-32(46)39-35(12-7-6-8-13-35)31(45)37-17-21-11-14-47-19-21)30(44)40-18-23-25(34(23,4)5)26(40)24(41)16-22(15-20-9-10-20)27(42)29(36)43/h11,14,19-20,22-23,25-26,28H,6-10,12-13,15-18H2,1-5H3,(H2,36,43)(H,37,45)(H2,38,39,46)/t22?,23-,25-,26+,28+/m0/s1
• InChIKey: GXSPFFHUJGAKTQ-DDOCPZOMSA-N
• XLogP: 3.69
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
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 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide?

The IUPAC name of 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide (CID 158397798) is 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide?

The canonical SMILES for 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(C(=O)NCc2ccsc2)CCCCC1)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 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide?

The InChIKey is GXSPFFHUJGAKTQ-DDOCPZOMSA-N. The full InChI is InChI=1S/C35H51N5O6S/c1-33(2,3)28(38-32(46)39-35(12-7-6-8-13-35)31(45)37-17-21-11-14-47-19-21)30(44)40-18-23-25(34(23,4)5)26(40)24(41)16-22(15-20-9-10-20)27(42)29(36)43/h11,14,19-20,22-23,25-26,28H,6-10,12-13,15-18H2,1-5H3,(H2,36,43)(H,37,45)(H2,38,39,46)/t22?,23-,25-,26+,28+/m0/s1.

What are the key properties of 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide?

1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 669.89 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 158397798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).