[(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

C33H41ClN4O4 — CID 87482051

About [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

[(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 87482051) has the molecular formula C33H41ClN4O4 and a molecular weight of 593.17 g/mol. Its IUPAC name is [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 87482051
• Molecular Formula: C33H41ClN4O4
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.28
• IUPAC Name: [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
• SMILES: CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3ccnc(Cl)c3-c3cccc(C(C)C)c3)C2)cc1
• InChI: InChI=1S/C33H41ClN4O4/c1-22(2)25-7-4-8-26(19-25)29-28(14-17-36-30(29)34)33(42,15-6-16-37-32(40)41)27-9-5-18-38(21-27)31(39)24-12-10-23(11-13-24)20-35-3/h4,7-8,10-14,17,19,22,27,35,37,42H,5-6,9,15-16,18,20-21H2,1-3H3,(H,40,41)/t27-,33+/m1/s1
• InChIKey: BQLBLFQAXHXFMY-SYBRLPANSA-N
• XLogP: 6.03
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 87482051) is [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

What is the SMILES notation for [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The canonical SMILES for [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3ccnc(Cl)c3-c3cccc(C(C)C)c3)C2)cc1.

What is the InChIKey of [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The InChIKey is BQLBLFQAXHXFMY-SYBRLPANSA-N. The full InChI is InChI=1S/C33H41ClN4O4/c1-22(2)25-7-4-8-26(19-25)29-28(14-17-36-30(29)34)33(42,15-6-16-37-32(40)41)27-9-5-18-38(21-27)31(39)24-12-10-23(11-13-24)20-35-3/h4,7-8,10-14,17,19,22,27,35,37,42H,5-6,9,15-16,18,20-21H2,1-3H3,(H,40,41)/t27-,33+/m1/s1.

What are the key properties of [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

[(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 593.17 g/mol, XLogP of 6.03, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[2-chloro-3-(3-propan-2-ylphenyl)-4-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 87482051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).