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

C34H50N4O5 — CID 10769809

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(C)C
InChIInChI=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
InChIKeyMOHFLONDEIDAOY-YYXXCONNSA-N
MW594.80 g/mol
LogP4.39
Rot. Bonds18

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 CID10769809
Molecular FormulaC34H50N4O5
Molecular Weight594.80 g/mol
Exact Mass594.38
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(C)C
InChIInChI=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
InChIKeyMOHFLONDEIDAOY-YYXXCONNSA-N
XLogP4.39
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).