3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide

C23H27N3O4 — CID 136649788

IUPAC3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide
SMILESCc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(N)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C23H27N3O4/c1-12(2)20(21(28)19-13(3)22(29)26-23(19)30)25-18(27)11-17(24)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12,17,20,26,29-30H,11,24H2,1-3H3,(H,25,27)/t17?,20-/m0/s1
InChIKeyVHHGFDGAKSSUKQ-OZBJMMHXSA-N
MW409.49 g/mol
LogP3.30
Rot. Bonds7

About 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide

3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 136649788) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide
PubChem CID136649788
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide
SMILESCc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(N)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C23H27N3O4/c1-12(2)20(21(28)19-13(3)22(29)26-23(19)30)25-18(27)11-17(24)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12,17,20,26,29-30H,11,24H2,1-3H3,(H,25,27)/t17?,20-/m0/s1
InChIKeyVHHGFDGAKSSUKQ-OZBJMMHXSA-N
XLogP3.30
TPSA128.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 136648228
3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide
CID 136650766
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(2-thiophen-2-ylacetyl)amino]propanamide
CID 136614642
N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide
CID 136601506
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide
CID 136659372
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide
CID 136654719
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide
CID 136505268

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide (CID 136649788) is 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(N)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide?
The InChIKey is VHHGFDGAKSSUKQ-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-12(2)20(21(28)19-13(3)22(29)26-23(19)30)25-18(27)11-17(24)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12,17,20,26,29-30H,11,24H2,1-3H3,(H,25,27)/t17?,20-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide?
3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 409.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 136649788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).