(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H56N6O7S — CID 25168693

About (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25168693) has the molecular formula C33H56N6O7S and a molecular weight of 680.91 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25168693
• Molecular Formula: C33H56N6O7S
• Molecular Weight: 680.91 g/mol
• Exact Mass: 680.39
• IUPAC Name: (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C33H56N6O7S/c1-12-18-15-33(18,25(40)27(42)34-19-13-14-19)37-26(41)23-22-20(32(22,8)9)16-39(23)28(43)24(31(5,6)7)36-29(44)35-21(30(2,3)4)17-38(10)47(11,45)46/h18-24H,12-17H2,1-11H3,(H,34,42)(H,37,41)(H2,35,36,44)/t18-,20+,21-,22+,23+,24-,33+/m1/s1
• InChIKey: OVWUOCMWAYDKON-IJKUZQMXSA-N
• XLogP: 1.62
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.91
LogP ≤ 5	1.62
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 (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25168693) is (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-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-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OVWUOCMWAYDKON-IJKUZQMXSA-N. The full InChI is InChI=1S/C33H56N6O7S/c1-12-18-15-33(18,25(40)27(42)34-19-13-14-19)37-26(41)23-22-20(32(22,8)9)16-39(23)28(43)24(31(5,6)7)36-29(44)35-21(30(2,3)4)17-38(10)47(11,45)46/h18-24H,12-17H2,1-11H3,(H,34,42)(H,37,41)(H2,35,36,44)/t18-,20+,21-,22+,23+,24-,33+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 680.91 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25168693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).