(1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide

C46H45ClN6O7 — CID 145176119

IUPAC(1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c(=O)n(CC(=O)N[C@@]3(C(=O)N(C)c4ccc(OC)cc4)CC3c3ccccc3)c3cccc(Cl)c32)cc1
InChIInChI=1S/C46H45ClN6O7/c1-50(32-18-22-34(59-3)23-19-32)43(56)38(26-30-12-7-5-8-13-30)48-40(54)28-53-42-37(47)16-11-17-39(42)52(45(53)58)29-41(55)49-46(27-36(46)31-14-9-6-10-15-31)44(57)51(2)33-20-24-35(60-4)25-21-33/h5-25,36,38H,26-29H2,1-4H3,(H,48,54)(H,49,55)/t36?,38-,46-/m0/s1
InChIKeyQISUDVPJMKNJGQ-LPTSZLFQSA-N
MW829.35 g/mol
LogP5.57
Rot. Bonds15

About (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide

(1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 145176119) has the molecular formula C46H45ClN6O7 and a molecular weight of 829.35 g/mol. Its IUPAC name is (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
PubChem CID145176119
Molecular FormulaC46H45ClN6O7
Molecular Weight829.35 g/mol
Exact Mass828.30
IUPAC Name(1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c(=O)n(CC(=O)N[C@@]3(C(=O)N(C)c4ccc(OC)cc4)CC3c3ccccc3)c3cccc(Cl)c32)cc1
InChIInChI=1S/C46H45ClN6O7/c1-50(32-18-22-34(59-3)23-19-32)43(56)38(26-30-12-7-5-8-13-30)48-40(54)28-53-42-37(47)16-11-17-39(42)52(45(53)58)29-41(55)49-46(27-36(46)31-14-9-6-10-15-31)44(57)51(2)33-20-24-35(60-4)25-21-33/h5-25,36,38H,26-29H2,1-4H3,(H,48,54)(H,49,55)/t36?,38-,46-/m0/s1
InChIKeyQISUDVPJMKNJGQ-LPTSZLFQSA-N
XLogP5.57
TPSA144.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.35
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide (CID 145176119) is (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c(=O)n(CC(=O)N[C@@]3(C(=O)N(C)c4ccc(OC)cc4)CC3c3ccccc3)c3cccc(Cl)c32)cc1.
What is the InChIKey of (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?
The InChIKey is QISUDVPJMKNJGQ-LPTSZLFQSA-N. The full InChI is InChI=1S/C46H45ClN6O7/c1-50(32-18-22-34(59-3)23-19-32)43(56)38(26-30-12-7-5-8-13-30)48-40(54)28-53-42-37(47)16-11-17-39(42)52(45(53)58)29-41(55)49-46(27-36(46)31-14-9-6-10-15-31)44(57)51(2)33-20-24-35(60-4)25-21-33/h5-25,36,38H,26-29H2,1-4H3,(H,48,54)(H,49,55)/t36?,38-,46-/m0/s1.
What are the key properties of (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?
(1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 829.35 g/mol, XLogP of 5.57, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-[4-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 145176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).