(2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide

C38H58N4O5 — CID 57084884

About (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide

(2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 57084884) has the molecular formula C38H58N4O5 and a molecular weight of 650.91 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 57084884
• Molecular Formula: C38H58N4O5
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.44
• IUPAC Name: (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(C)C
• InChI: InChI=1S/C38H58N4O5/c1-7-9-11-16-24-42(25-17-12-10-8-2)38(46)29(5)39-37(45)35(28(3)4)41-36(44)34(40-30(6)43)26-31-20-22-33(23-21-31)47-27-32-18-14-13-15-19-32/h13-15,18-23,28-29,34-35H,7-12,16-17,24-27H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t29-,34+,35+/m0/s1
• InChIKey: RWNFIIIGNOXOBZ-PFWPXWJXSA-N
• XLogP: 5.95
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide (CID 57084884) is (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide is CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(C)C.

What is the InChIKey of (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is RWNFIIIGNOXOBZ-PFWPXWJXSA-N. The full InChI is InChI=1S/C38H58N4O5/c1-7-9-11-16-24-42(25-17-12-10-8-2)38(46)29(5)39-37(45)35(28(3)4)41-36(44)34(40-30(6)43)26-31-20-22-33(23-21-31)47-27-32-18-14-13-15-19-32/h13-15,18-23,28-29,34-35H,7-12,16-17,24-27H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t29-,34+,35+/m0/s1.

What are the key properties of (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

(2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 650.91 g/mol, XLogP of 5.95, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 57084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).