(1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H43N5O4 — CID 163503990

About (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163503990) has the molecular formula C27H43N5O4 and a molecular weight of 501.67 g/mol. Its IUPAC name is (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 163503990
• Molecular Formula: C27H43N5O4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.33
• IUPAC Name: (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@H]1CC3CCC3=C(N)C1=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C27H43N5O4/c1-25(2,3)21(30-24(36)31-26(4,5)6)23(35)32-12-15-17(27(15,7)8)19(32)22(34)29-16-11-13-9-10-14(13)18(28)20(16)33/h13,15-17,19,21H,9-12,28H2,1-8H3,(H,29,34)(H2,30,31,36)/t13?,15-,16-,17-,19?,21+/m0/s1
• InChIKey: CXBCOXLIFNTOFR-YNRANMKCSA-N
• XLogP: 2.06
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163503990) is (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@H]1CC3CCC3=C(N)C1=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CXBCOXLIFNTOFR-YNRANMKCSA-N. The full InChI is InChI=1S/C27H43N5O4/c1-25(2,3)21(30-24(36)31-26(4,5)6)23(35)32-12-15-17(27(15,7)8)19(32)22(34)29-16-11-13-9-10-14(13)18(28)20(16)33/h13,15-17,19,21H,9-12,28H2,1-8H3,(H,29,34)(H2,30,31,36)/t13?,15-,16-,17-,19?,21+/m0/s1.

What are the key properties of (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 501.67 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-[(3S)-5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163503990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).