N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

C32H45FN6O6S — CID 172516813

About N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 172516813) has the molecular formula C32H45FN6O6S and a molecular weight of 660.81 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 172516813
• Molecular Formula: C32H45FN6O6S
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.31
• IUPAC Name: N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: CCOCCNC(=O)C[C@H](c1ccc(-c2scnc2C)cc1)N(N)C(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
• InChI: InChI=1S/C32H45FN6O6S/c1-6-45-14-13-35-25(41)16-23(20-7-9-21(10-8-20)26-19(2)36-18-46-26)39(34)28(42)24-15-22(40)17-38(24)29(43)27(31(3,4)5)37-30(44)32(33)11-12-32/h7-10,18,22-24,27,40H,6,11-17,34H2,1-5H3,(H,35,41)(H,37,44)/t22-,23-,24?,27-/m1/s1
• InChIKey: HBAIUMVPOSOCDF-BOVLPRTBSA-N
• XLogP: 2.40
• TPSA: 167.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 172516813) is N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is CCOCCNC(=O)C[C@H](c1ccc(-c2scnc2C)cc1)N(N)C(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is HBAIUMVPOSOCDF-BOVLPRTBSA-N. The full InChI is InChI=1S/C32H45FN6O6S/c1-6-45-14-13-35-25(41)16-23(20-7-9-21(10-8-20)26-19(2)36-18-46-26)39(34)28(42)24-15-22(40)17-38(24)29(43)27(31(3,4)5)37-30(44)32(33)11-12-32/h7-10,18,22-24,27,40H,6,11-17,34H2,1-5H3,(H,35,41)(H,37,44)/t22-,23-,24?,27-/m1/s1.

What are the key properties of N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 660.81 g/mol, XLogP of 2.40, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-2-[amino-[(1R)-3-(2-ethoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 172516813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).