methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate

C28H24ClN3O4 — CID 59435915

IUPACmethyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate
SMILES[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NC(Cc4ccc(Cl)cc4)C(=O)OC)cc3)nc2c1
InChIInChI=1S/C28H24ClN3O4/c1-16(2)22-14-21(30-3)15-23-25(22)36-27(32-23)19-9-7-18(8-10-19)26(33)31-24(28(34)35-4)13-17-5-11-20(29)12-6-17/h5-12,14-16,24H,13H2,1-2,4H3,(H,31,33)
InChIKeyDROWJODPSPFRAG-UHFFFAOYSA-N
MW501.97 g/mol
LogP6.34
Rot. Bonds7

About methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate

methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate (PubChem CID 59435915) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate
PubChem CID59435915
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate
SMILES[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NC(Cc4ccc(Cl)cc4)C(=O)OC)cc3)nc2c1
InChIInChI=1S/C28H24ClN3O4/c1-16(2)22-14-21(30-3)15-23-25(22)36-27(32-23)19-9-7-18(8-10-19)26(33)31-24(28(34)35-4)13-17-5-11-20(29)12-6-17/h5-12,14-16,24H,13H2,1-2,4H3,(H,31,33)
InChIKeyDROWJODPSPFRAG-UHFFFAOYSA-N
XLogP6.34
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide
CID 59585997
N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
CID 59409860
2-(4-chlorophenyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53237443
methyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(4-chlorophenyl)propanoate
CID 5158045
N-[(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
CID 25153429
methyl 3-(4-chlorophenyl)-2-[[2-(methylaminomethyl)-1,3-oxazole-4-carbonyl]amino]propanoate
CID 3682689
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate (CID 59435915) is methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate is [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NC(Cc4ccc(Cl)cc4)C(=O)OC)cc3)nc2c1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate?
The InChIKey is DROWJODPSPFRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-16(2)22-14-21(30-3)15-23-25(22)36-27(32-23)19-9-7-18(8-10-19)26(33)31-24(28(34)35-4)13-17-5-11-20(29)12-6-17/h5-12,14-16,24H,13H2,1-2,4H3,(H,31,33).
What are the key properties of methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate has a molecular weight of 501.97 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 59435915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).