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

C25H38ClF2N5O5 — CID 168917401

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

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide (PubChem CID 168917401) has the molecular formula C25H38ClF2N5O5 and a molecular weight of 562.06 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide
• PubChem CID: 168917401
• Molecular Formula: C25H38ClF2N5O5
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide
• SMILES: CCC(C)(C)[C@H](NC(=O)C(C)F)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/C25H38ClF2N5O5/c1-7-24(3,4)17(30-19(34)12(2)27)22(37)32-11-14-15(25(14,5)6)16(32)21(36)31-33(23(38)18(26)28)10-13-8-9-29-20(13)35/h12-18H,7-11H2,1-6H3,(H,29,35)(H,30,34)(H,31,36)/t12?,13-,14-,15-,16-,17+,18+/m0/s1
• InChIKey: FUMVDWVQZDGOEY-QRFUHPFRSA-N
• XLogP: 1.28
• 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	562.06
LogP ≤ 5	1.28
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)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide (CID 168917401) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide.

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

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide is CCC(C)(C)[C@H](NC(=O)C(C)F)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)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide?

The InChIKey is FUMVDWVQZDGOEY-QRFUHPFRSA-N. The full InChI is InChI=1S/C25H38ClF2N5O5/c1-7-24(3,4)17(30-19(34)12(2)27)22(37)32-11-14-15(25(14,5)6)16(32)21(36)31-33(23(38)18(26)28)10-13-8-9-29-20(13)35/h12-18H,7-11H2,1-6H3,(H,29,35)(H,30,34)(H,31,36)/t12?,13-,14-,15-,16-,17+,18+/m0/s1.

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

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide has a molecular weight of 562.06 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-fluoropropanamide is sourced from PubChem (CID 168917401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).