N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

C31H47N5O7S — CID 10122073

About N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 10122073) has the molecular formula C31H47N5O7S and a molecular weight of 633.81 g/mol. Its IUPAC name is N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 10122073
• Molecular Formula: C31H47N5O7S
• Molecular Weight: 633.81 g/mol
• Exact Mass: 633.32
• IUPAC Name: N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCCOC)C(=O)NCC(C)C
• InChI: InChI=1S/C31H47N5O7S/c1-5-6-17-44(41,42)21-26(36-29(38)24-13-10-14-32-20-24)30(39)35-25(18-23-11-8-7-9-12-23)28(37)27(33-15-16-43-4)31(40)34-19-22(2)3/h7-14,20,22,25-28,33,37H,5-6,15-19,21H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t25-,26?,27+,28+/m0/s1
• InChIKey: JAUDQRGJTRNCRE-LUOQTNFKSA-N
• XLogP: 0.86
• TPSA: 175.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.81
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 10122073) is N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCCOC)C(=O)NCC(C)C.

What is the InChIKey of N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is JAUDQRGJTRNCRE-LUOQTNFKSA-N. The full InChI is InChI=1S/C31H47N5O7S/c1-5-6-17-44(41,42)21-26(36-29(38)24-13-10-14-32-20-24)30(39)35-25(18-23-11-8-7-9-12-23)28(37)27(33-15-16-43-4)31(40)34-19-22(2)3/h7-14,20,22,25-28,33,37H,5-6,15-19,21H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t25-,26?,27+,28+/m0/s1.

What are the key properties of N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 633.81 g/mol, XLogP of 0.86, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).