N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C31H38BrN5O5 — CID 6539226

About N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539226) has the molecular formula C31H38BrN5O5 and a molecular weight of 640.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 6539226
• Molecular Formula: C31H38BrN5O5
• Molecular Weight: 640.58 g/mol
• Exact Mass: 639.21
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
• InChI: InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
• InChIKey: JVFUMKPBUZXHML-YCVJPRETSA-N
• XLogP: 3.28
• TPSA: 141.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539226) is N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The InChIKey is JVFUMKPBUZXHML-YCVJPRETSA-N. The full InChI is InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 640.58 g/mol, XLogP of 3.28, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-5-(2-anilinoethylamino)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).