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

C34H50N4O5 — CID 10769809

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

(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 10769809) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 10769809
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CCCCN(CCCC)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/C34H50N4O5/c1-7-9-20-38(21-10-8-2)34(42)25(5)35-33(41)31(24(3)4)37-32(40)30(36-26(6)39)22-27-16-18-29(19-17-27)43-23-28-14-12-11-13-15-28/h11-19,24-25,30-31H,7-10,20-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)/t25-,30-,31-/m0/s1
• InChIKey: MOHFLONDEIDAOY-YYXXCONNSA-N
• XLogP: 4.39
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide (CID 10769809) is (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide is CCCCN(CCCC)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 (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is MOHFLONDEIDAOY-YYXXCONNSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-7-9-20-38(21-10-8-2)34(42)25(5)35-33(41)31(24(3)4)37-32(40)30(36-26(6)39)22-27-16-18-29(19-17-27)43-23-28-14-12-11-13-15-28/h11-19,24-25,30-31H,7-10,20-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)/t25-,30-,31-/m0/s1.

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

(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 594.80 g/mol, XLogP of 4.39, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10769809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).