(1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H47N5O6S — CID 165180677

About (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 165180677) has the molecular formula C28H47N5O6S and a molecular weight of 581.78 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 165180677
• Molecular Formula: C28H47N5O6S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.32
• IUPAC Name: (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](O)(S)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C28H47N5O6S/c1-25(2,3)12-17(34)32-20(26(4,5)6)23(37)33-13-15-18(27(15,7)8)19(33)22(36)31-16(28(39,40)24(29)38)11-14-9-10-30-21(14)35/h14-16,18-20,39-40H,9-13H2,1-8H3,(H2,29,38)(H,30,35)(H,31,36)(H,32,34)/t14-,15-,16-,18-,19-,20+,28-/m0/s1
• InChIKey: ZOHNFYXIFKOEQW-WQNFCNFJSA-N
• XLogP: 0.55
• TPSA: 170.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 165180677) is (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](O)(S)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ZOHNFYXIFKOEQW-WQNFCNFJSA-N. The full InChI is InChI=1S/C28H47N5O6S/c1-25(2,3)12-17(34)32-20(26(4,5)6)23(37)33-13-15-18(27(15,7)8)19(33)22(36)31-16(28(39,40)24(29)38)11-14-9-10-30-21(14)35/h14-16,18-20,39-40H,9-13H2,1-8H3,(H2,29,38)(H,30,35)(H,31,36)(H,32,34)/t14-,15-,16-,18-,19-,20+,28-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 581.78 g/mol, XLogP of 0.55, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 165180677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).