N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide

C25H36ClF2N5O5 — CID 168917209

About N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 168917209) has the molecular formula C25H36ClF2N5O5 and a molecular weight of 560.04 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 168917209
• Molecular Formula: C25H36ClF2N5O5
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl)C2(C)C
• InChI: InChI=1S/C25H36ClF2N5O5/c1-5-12(2)16(30-23(38)25(28)7-8-25)21(36)32-11-14-15(24(14,3)4)17(32)20(35)31-33(22(37)18(26)27)10-13-6-9-29-19(13)34/h12-18H,5-11H2,1-4H3,(H,29,34)(H,30,38)(H,31,35)/t12-,13-,14-,15-,16-,17-,18-/m0/s1
• InChIKey: MWQJSEWQPBTAMX-GOMYCMKKSA-N
• XLogP: 1.03
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 168917209) is N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide is CC[C@H](C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl)C2(C)C.

What is the InChIKey of N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is MWQJSEWQPBTAMX-GOMYCMKKSA-N. The full InChI is InChI=1S/C25H36ClF2N5O5/c1-5-12(2)16(30-23(38)25(28)7-8-25)21(36)32-11-14-15(24(14,3)4)17(32)20(35)31-33(22(37)18(26)27)10-13-6-9-29-19(13)34/h12-18H,5-11H2,1-4H3,(H,29,34)(H,30,38)(H,31,35)/t12-,13-,14-,15-,16-,17-,18-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 560.04 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 168917209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).