(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide

C27H36Cl2N2O4 — CID 100589664

About (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide (PubChem CID 100589664) has the molecular formula C27H36Cl2N2O4 and a molecular weight of 523.50 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
• PubChem CID: 100589664
• Molecular Formula: C27H36Cl2N2O4
• Molecular Weight: 523.50 g/mol
• Exact Mass: 522.21
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC
• InChI: InChI=1S/C27H36Cl2N2O4/c1-6-18(4)30-27(33)19(5)31(17-21-9-12-22(28)23(29)15-21)26(32)14-11-20-10-13-24(34-7-2)25(16-20)35-8-3/h9-10,12-13,15-16,18-19H,6-8,11,14,17H2,1-5H3,(H,30,33)/t18-,19+/m0/s1
• InChIKey: RGDHEZHVTHDMLP-RBUKOAKNSA-N
• XLogP: 6.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide (CID 100589664) is (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1OCC.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

The InChIKey is RGDHEZHVTHDMLP-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H36Cl2N2O4/c1-6-18(4)30-27(33)19(5)31(17-21-9-12-22(28)23(29)15-21)26(32)14-11-20-10-13-24(34-7-2)25(16-20)35-8-3/h9-10,12-13,15-16,18-19H,6-8,11,14,17H2,1-5H3,(H,30,33)/t18-,19+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide has a molecular weight of 523.50 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100589664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).