(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide

C19H26N4O3 — CID 72876997

IUPAC(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide
SMILESCCOc1ccc(NC(=O)N[C@@H](CC(C)C)C(N)=O)cc1-n1cccc1
InChIInChI=1S/C19H26N4O3/c1-4-26-17-8-7-14(12-16(17)23-9-5-6-10-23)21-19(25)22-15(18(20)24)11-13(2)3/h5-10,12-13,15H,4,11H2,1-3H3,(H2,20,24)(H2,21,22,25)/t15-/m0/s1
InChIKeyXRNITEFQFGNGJC-HNNXBMFYSA-N
MW358.44 g/mol
LogP2.90
Rot. Bonds8

About (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide

(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide (PubChem CID 72876997) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide
PubChem CID72876997
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide
SMILESCCOc1ccc(NC(=O)N[C@@H](CC(C)C)C(N)=O)cc1-n1cccc1
InChIInChI=1S/C19H26N4O3/c1-4-26-17-8-7-14(12-16(17)23-9-5-6-10-23)21-19(25)22-15(18(20)24)11-13(2)3/h5-10,12-13,15H,4,11H2,1-3H3,(H2,20,24)(H2,21,22,25)/t15-/m0/s1
InChIKeyXRNITEFQFGNGJC-HNNXBMFYSA-N
XLogP2.90
TPSA98.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
CID 118785570
1-(4-ethoxy-3-methylphenyl)-3-propan-2-ylurea
CID 47417327
N-(4-ethoxy-3-pyrrol-1-ylphenyl)formamide
CID 168654134
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
2-[(2-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182753
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
CID 103996497
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
(4-methoxy-3-pyrrol-1-ylphenyl)thiourea
CID 134113238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide (CID 72876997) is (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide is CCOc1ccc(NC(=O)N[C@@H](CC(C)C)C(N)=O)cc1-n1cccc1.
What is the InChIKey of (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide?
The InChIKey is XRNITEFQFGNGJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-4-26-17-8-7-14(12-16(17)23-9-5-6-10-23)21-19(25)22-15(18(20)24)11-13(2)3/h5-10,12-13,15H,4,11H2,1-3H3,(H2,20,24)(H2,21,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide?
(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide has a molecular weight of 358.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 72876997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).