(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H37N5O5S — CID 162442795

About (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162442795) has the molecular formula C34H37N5O5S and a molecular weight of 627.77 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 162442795
• Molecular Formula: C34H37N5O5S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.25
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)N(C(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)C[C@@H]21
• InChI: InChI=1S/C34H37N5O5S/c1-34(2)22-18-39(33(44)21-15-26(40)38(17-21)16-19-8-4-3-5-9-19)28(27(22)34)31(43)36-24(14-20-12-13-35-30(20)42)29(41)32-37-23-10-6-7-11-25(23)45-32/h3-11,20-22,24,27-28H,12-18H2,1-2H3,(H,35,42)(H,36,43)/t20-,21+,22-,24-,27-,28-/m0/s1
• InChIKey: SRKIRNMBPKMJBL-KJNZAAHISA-N
• XLogP: 3.02
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162442795) is (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)N(C(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SRKIRNMBPKMJBL-KJNZAAHISA-N. The full InChI is InChI=1S/C34H37N5O5S/c1-34(2)22-18-39(33(44)21-15-26(40)38(17-21)16-19-8-4-3-5-9-19)28(27(22)34)31(43)36-24(14-20-12-13-35-30(20)42)29(41)32-37-23-10-6-7-11-25(23)45-32/h3-11,20-22,24,27-28H,12-18H2,1-2H3,(H,35,42)(H,36,43)/t20-,21+,22-,24-,27-,28-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 627.77 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162442795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).