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

C27H41ClFN5O5 — CID 168917446

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

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide (PubChem CID 168917446) has the molecular formula C27H41ClFN5O5 and a molecular weight of 570.11 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide
• PubChem CID: 168917446
• Molecular Formula: C27H41ClFN5O5
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.28
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide
• SMILES: CCC(C)(C)[C@H](NC(=O)C1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCCNC1=O)C(=O)[C@H](F)Cl)C2(C)C
• InChI: InChI=1S/C27H41ClFN5O5/c1-6-26(2,3)19(31-22(36)14-9-10-14)24(38)33-13-16-17(27(16,4)5)18(33)23(37)32-34(25(39)20(28)29)12-15-8-7-11-30-21(15)35/h14-20H,6-13H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)/t15-,16-,17-,18-,19+,20-/m0/s1
• InChIKey: ZPHFMKVAPRTNNH-SIRBJWHBSA-N
• XLogP: 1.72
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	1.72
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-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide (CID 168917446) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide is CCC(C)(C)[C@H](NC(=O)C1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCCNC1=O)C(=O)[C@H](F)Cl)C2(C)C.

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

The InChIKey is ZPHFMKVAPRTNNH-SIRBJWHBSA-N. The full InChI is InChI=1S/C27H41ClFN5O5/c1-6-26(2,3)19(31-22(36)14-9-10-14)24(38)33-13-16-17(27(16,4)5)18(33)23(37)32-34(25(39)20(28)29)12-15-8-7-11-30-21(15)35/h14-20H,6-13H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)/t15-,16-,17-,18-,19+,20-/m0/s1.

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

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide has a molecular weight of 570.11 g/mol, XLogP of 1.72, 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-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxopentan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 168917446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).