(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide

C29H51N5O4 — CID 22885860

About (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide

(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide (PubChem CID 22885860) has the molecular formula C29H51N5O4 and a molecular weight of 533.76 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
• PubChem CID: 22885860
• Molecular Formula: C29H51N5O4
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.39
• IUPAC Name: (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C29H51N5O4/c1-9-21(4)26(32-25(36)18-30-8)27(37)31-23(17-22-13-11-10-12-14-22)24(35)19-34(16-15-20(2)3)28(38)33-29(5,6)7/h10-14,20-21,23-24,26,30,35H,9,15-19H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)/t21-,23-,24+,26-/m0/s1
• InChIKey: AGSSMNOMAOXHPT-FHDZUBCWSA-N
• XLogP: 2.68
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide (CID 22885860) is (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide is CC[C@H](C)[C@H](NC(=O)CNC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide?

The InChIKey is AGSSMNOMAOXHPT-FHDZUBCWSA-N. The full InChI is InChI=1S/C29H51N5O4/c1-9-21(4)26(32-25(36)18-30-8)27(37)31-23(17-22-13-11-10-12-14-22)24(35)19-34(16-15-20(2)3)28(38)33-29(5,6)7/h10-14,20-21,23-24,26,30,35H,9,15-19H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)/t21-,23-,24+,26-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide?

(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide has a molecular weight of 533.76 g/mol, XLogP of 2.68, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide is sourced from PubChem (CID 22885860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).