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

C27H37BrN4O5 — CID 6539229

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

N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539229) has the molecular formula C27H37BrN4O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-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)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 6539229
• Molecular Formula: C27H37BrN4O5
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.19
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• SMILES: CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
• InChI: InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
• InChIKey: LYOALEBGXHPTDB-LSQMVHIFSA-N
• XLogP: 2.97
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-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)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539229) is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-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)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-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)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C.

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

The InChIKey is LYOALEBGXHPTDB-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1.

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

N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 577.52 g/mol, XLogP of 2.97, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(butylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).