(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

C29H41N3O5 — CID 54254999

About (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 54254999) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 54254999
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)C(O)Cc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C29H41N3O5/c1-18(2)25(30-20(5)33)29(37)32-26(19(3)4)28(36)31-23(16-21-12-8-6-9-13-21)27(35)24(34)17-22-14-10-7-11-15-22/h6-15,18-19,23-27,34-35H,16-17H2,1-5H3,(H,30,33)(H,31,36)(H,32,37)/t23?,24?,25-,26-,27?/m0/s1
• InChIKey: QZJXRPDQIKVHQU-WTMZWYFGSA-N
• XLogP: 1.98
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (CID 54254999) is (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)C(O)Cc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is QZJXRPDQIKVHQU-WTMZWYFGSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-18(2)25(30-20(5)33)29(37)32-26(19(3)4)28(36)31-23(16-21-12-8-6-9-13-21)27(35)24(34)17-22-14-10-7-11-15-22/h6-15,18-19,23-27,34-35H,16-17H2,1-5H3,(H,30,33)(H,31,36)(H,32,37)/t23?,24?,25-,26-,27?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 511.66 g/mol, XLogP of 1.98, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 54254999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).