methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate

C35H39Cl2N5O4 — CID 59559802

IUPACmethyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCCCCCC(=O)NCc1ccc(Cl)cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1
InChIInChI=1S/C35H39Cl2N5O4/c1-3-4-6-11-30(43)38-22-26-12-16-27(36)21-25(26)15-19-31(44)40-29(20-23-9-7-5-8-10-23)34-41-32(33(37)42-34)24-13-17-28(18-14-24)39-35(45)46-2/h5,7-10,12-14,16-18,21,29H,3-4,6,11,15,19-20,22H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t29-/m0/s1
InChIKeyVWGDEWVMWXKUPL-LJAQVGFWSA-N
MW664.63 g/mol
LogP7.79
Rot. Bonds15

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 59559802) has the molecular formula C35H39Cl2N5O4 and a molecular weight of 664.63 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID59559802
Molecular FormulaC35H39Cl2N5O4
Molecular Weight664.63 g/mol
Exact Mass663.24
IUPAC Namemethyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCCCCCC(=O)NCc1ccc(Cl)cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1
InChIInChI=1S/C35H39Cl2N5O4/c1-3-4-6-11-30(43)38-22-26-12-16-27(36)21-25(26)15-19-31(44)40-29(20-23-9-7-5-8-10-23)34-41-32(33(37)42-34)24-13-17-28(18-14-24)39-35(45)46-2/h5,7-10,12-14,16-18,21,29H,3-4,6,11,15,19-20,22H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t29-/m0/s1
InChIKeyVWGDEWVMWXKUPL-LJAQVGFWSA-N
XLogP7.79
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 59559802) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is CCCCCC(=O)NCc1ccc(Cl)cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1.
What is the InChIKey of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
The InChIKey is VWGDEWVMWXKUPL-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H39Cl2N5O4/c1-3-4-6-11-30(43)38-22-26-12-16-27(36)21-25(26)15-19-31(44)40-29(20-23-9-7-5-8-10-23)34-41-32(33(37)42-34)24-13-17-28(18-14-24)39-35(45)46-2/h5,7-10,12-14,16-18,21,29H,3-4,6,11,15,19-20,22H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t29-/m0/s1.
What are the key properties of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 664.63 g/mol, XLogP of 7.79, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 59559802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).