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

C20H27N3O5 — CID 136650766

IUPAC3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(C(N)CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)c1
InChIInChI=1S/C20H27N3O5/c1-10(2)17(18(25)16-11(3)19(26)23-20(16)27)22-15(24)9-14(21)12-6-5-7-13(8-12)28-4/h5-8,10,14,17,23,26-27H,9,21H2,1-4H3,(H,22,24)/t14?,17-/m0/s1
InChIKeyKJNRUWZEYQKUOY-JRZJBTRGSA-N
MW389.45 g/mol
LogP2.16
Rot. Bonds8

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

3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide (PubChem CID 136650766) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 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-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide
PubChem CID136650766
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(C(N)CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)c1
InChIInChI=1S/C20H27N3O5/c1-10(2)17(18(25)16-11(3)19(26)23-20(16)27)22-15(24)9-14(21)12-6-5-7-13(8-12)28-4/h5-8,10,14,17,23,26-27H,9,21H2,1-4H3,(H,22,24)/t14?,17-/m0/s1
InChIKeyKJNRUWZEYQKUOY-JRZJBTRGSA-N
XLogP2.16
TPSA137.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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-naphthalen-2-ylpropanamide
CID 136649788
(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
(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
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
(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
methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate
CID 136657598
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide
CID 58685694
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887

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-(3-methoxyphenyl)propanamide?
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-(3-methoxyphenyl)propanamide (CID 136650766) is 3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide.
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-(3-methoxyphenyl)propanamide?
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-(3-methoxyphenyl)propanamide is COc1cccc(C(N)CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)c1.
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-(3-methoxyphenyl)propanamide?
The InChIKey is KJNRUWZEYQKUOY-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-10(2)17(18(25)16-11(3)19(26)23-20(16)27)22-15(24)9-14(21)12-6-5-7-13(8-12)28-4/h5-8,10,14,17,23,26-27H,9,21H2,1-4H3,(H,22,24)/t14?,17-/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-(3-methoxyphenyl)propanamide?
3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 389.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 5 hydrogen bond donors, and 6 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-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 136650766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).