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

C27H44N4O5 — CID 11799695

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)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(O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C27H44N4O5/c1-7-9-15-31(16-10-8-2)27(36)19(5)28-26(35)24(18(3)4)30-25(34)23(29-20(6)32)17-21-11-13-22(33)14-12-21/h11-14,18-19,23-24,33H,7-10,15-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34)/t19-,23-,24-/m0/s1
InChIKeyJNJNWLSRDAWFBC-IGKWTDBASA-N
MW504.67 g/mol
LogP2.51
Rot. Bonds15

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

(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 11799695) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID11799695
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)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(O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C27H44N4O5/c1-7-9-15-31(16-10-8-2)27(36)19(5)28-26(35)24(18(3)4)30-25(34)23(29-20(6)32)17-21-11-13-22(33)14-12-21/h11-14,18-19,23-24,33H,7-10,15-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34)/t19-,23-,24-/m0/s1
InChIKeyJNJNWLSRDAWFBC-IGKWTDBASA-N
XLogP2.51
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10769809
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10580113
(2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 57084884
[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 10556625
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 15931055
butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 590199
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyclohexylethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10601551
(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
CID 124931077
[4-[(2S)-2-acetamido-3-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(pentylamino)propan-2-yl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 11800644
2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 59874975
2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide
CID 153209815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide (CID 11799695) is (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)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(O)cc1)NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is JNJNWLSRDAWFBC-IGKWTDBASA-N. The full InChI is InChI=1S/C27H44N4O5/c1-7-9-15-31(16-10-8-2)27(36)19(5)28-26(35)24(18(3)4)30-25(34)23(29-20(6)32)17-21-11-13-22(33)14-12-21/h11-14,18-19,23-24,33H,7-10,15-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34)/t19-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 504.67 g/mol, XLogP of 2.51, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 11799695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).