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

C30H36BrN5O4 — CID 6539266

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

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539266) has the molecular formula C30H36BrN5O4 and a molecular weight of 610.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 6539266
• Molecular Formula: C30H36BrN5O4
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]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](Cc1ccc(Br)cc1)C(N)=O
• InChI: InChI=1S/C30H36BrN5O4/c1-19(2)27(36-29(39)23-10-6-7-15-33-23)30(40)35-24(16-20-8-4-3-5-9-20)26(37)18-34-25(28(32)38)17-21-11-13-22(31)14-12-21/h3-15,19,24-27,34,37H,16-18H2,1-2H3,(H2,32,38)(H,35,40)(H,36,39)/t24-,25-,26-,27-/m0/s1
• InChIKey: IZXMGPHRTJQLGQ-FWEHEUNISA-N
• XLogP: 2.37
• TPSA: 146.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	2.37
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-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539266) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]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](Cc1ccc(Br)cc1)C(N)=O.

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

The InChIKey is IZXMGPHRTJQLGQ-FWEHEUNISA-N. The full InChI is InChI=1S/C30H36BrN5O4/c1-19(2)27(36-29(39)23-10-6-7-15-33-23)30(40)35-24(16-20-8-4-3-5-9-20)26(37)18-34-25(28(32)38)17-21-11-13-22(31)14-12-21/h3-15,19,24-27,34,37H,16-18H2,1-2H3,(H2,32,38)(H,35,40)(H,36,39)/t24-,25-,26-,27-/m0/s1.

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

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 610.55 g/mol, XLogP of 2.37, 14 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-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).