2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide

C35H28ClN7O8 — CID 91178199

IUPAC2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)c(C(N)=O)c(C(=O)NCCCC(=O)c2nc3ccccc3o2)c(C(N)=O)c1C(N)=O
InChIInChI=1S/C35H28ClN7O8/c36-19-6-3-5-18(15-19)16-10-12-17(13-11-16)33(49)43-28-26(31(39)47)24(30(38)46)23(29(37)45)25(27(28)32(40)48)34(50)41-14-4-8-21(44)35-42-20-7-1-2-9-22(20)51-35/h1-3,5-7,9-13,15H,4,8,14H2,(H2,37,45)(H2,38,46)(H2,39,47)(H2,40,48)(H,41,50)(H,43,49)
InChIKeyYWSUTMNSZJEHNI-UHFFFAOYSA-N
MW710.10 g/mol
LogP3.19
Rot. Bonds13

About 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide

2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide (PubChem CID 91178199) has the molecular formula C35H28ClN7O8 and a molecular weight of 710.10 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide.

Molecular Properties

Compound Name2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide
PubChem CID91178199
Molecular FormulaC35H28ClN7O8
Molecular Weight710.10 g/mol
Exact Mass709.17
IUPAC Name2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)c(C(N)=O)c(C(=O)NCCCC(=O)c2nc3ccccc3o2)c(C(N)=O)c1C(N)=O
InChIInChI=1S/C35H28ClN7O8/c36-19-6-3-5-18(15-19)16-10-12-17(13-11-16)33(49)43-28-26(31(39)47)24(30(38)46)23(29(37)45)25(27(28)32(40)48)34(50)41-14-4-8-21(44)35-42-20-7-1-2-9-22(20)51-35/h1-3,5-7,9-13,15H,4,8,14H2,(H2,37,45)(H2,38,46)(H2,39,47)(H2,40,48)(H,41,50)(H,43,49)
InChIKeyYWSUTMNSZJEHNI-UHFFFAOYSA-N
XLogP3.19
TPSA273.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.10
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide
CID 91173336
1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
CID 70120632
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
4-[4-(3-chlorophenyl)phenyl]-4-oxobutanamide
CID 172686182
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572331
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110711846
N-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-chlorobenzamide
CID 50811080
2,4-dichloro-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 108570885
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
CID 37040476

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide?
The IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide (CID 91178199) is 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide.
What is the SMILES notation for 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide?
The canonical SMILES for 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide is NC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)c(C(N)=O)c(C(=O)NCCCC(=O)c2nc3ccccc3o2)c(C(N)=O)c1C(N)=O.
What is the InChIKey of 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide?
The InChIKey is YWSUTMNSZJEHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN7O8/c36-19-6-3-5-18(15-19)16-10-12-17(13-11-16)33(49)43-28-26(31(39)47)24(30(38)46)23(29(37)45)25(27(28)32(40)48)34(50)41-14-4-8-21(44)35-42-20-7-1-2-9-22(20)51-35/h1-3,5-7,9-13,15H,4,8,14H2,(H2,37,45)(H2,38,46)(H2,39,47)(H2,40,48)(H,41,50)(H,43,49).
What are the key properties of 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide?
2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide has a molecular weight of 710.10 g/mol, XLogP of 3.19, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide is sourced from PubChem (CID 91178199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).