N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C29H35N5O4 — CID 6539263

About N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539263) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 6539263
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-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](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C29H35N5O4/c1-19(2)25(34-28(37)22-15-9-10-16-31-22)29(38)33-23(17-20-11-5-3-6-12-20)24(35)18-32-26(27(30)36)21-13-7-4-8-14-21/h3-16,19,23-26,32,35H,17-18H2,1-2H3,(H2,30,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1
• InChIKey: HQJDPWUHNHPHKG-CQJMVLFOSA-N
• XLogP: 1.74
• TPSA: 146.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539263) is N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-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](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The InChIKey is HQJDPWUHNHPHKG-CQJMVLFOSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19(2)25(34-28(37)22-15-9-10-16-31-22)29(38)33-23(17-20-11-5-3-6-12-20)24(35)18-32-26(27(30)36)21-13-7-4-8-14-21/h3-16,19,23-26,32,35H,17-18H2,1-2H3,(H2,30,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 1.74, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).