[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C45H47Cl2FN6O8 — CID 174187239

IUPAC[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(CC4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)cc(F)c1CN(CC1CCC(=O)N1)C(=O)O
InChIInChI=1S/C45H47Cl2FN6O8/c1-45(2,3)62-44(60)53(22-28-9-12-37(55)50-28)17-16-52-21-27-18-25(8-11-31(27)42(52)57)41-40(47)33(14-15-49-41)32-7-5-6-30(39(32)46)26-19-35(48)34(36(20-26)61-4)24-54(43(58)59)23-29-10-13-38(56)51-29/h5-8,11,14-15,18-20,28-29H,9-10,12-13,16-17,21-24H2,1-4H3,(H,50,55)(H,51,56)(H,58,59)
InChIKeyUGLCBKZRTNFTDB-UHFFFAOYSA-N
MW889.81 g/mol
LogP7.77
Rot. Bonds13

About [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174187239) has the molecular formula C45H47Cl2FN6O8 and a molecular weight of 889.81 g/mol. Its IUPAC name is [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
PubChem CID174187239
Molecular FormulaC45H47Cl2FN6O8
Molecular Weight889.81 g/mol
Exact Mass888.28
IUPAC Name[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(CC4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)cc(F)c1CN(CC1CCC(=O)N1)C(=O)O
InChIInChI=1S/C45H47Cl2FN6O8/c1-45(2,3)62-44(60)53(22-28-9-12-37(55)50-28)17-16-52-21-27-18-25(8-11-31(27)42(52)57)41-40(47)33(14-15-49-41)32-7-5-6-30(39(32)46)26-19-35(48)34(36(20-26)61-4)24-54(43(58)59)23-29-10-13-38(56)51-29/h5-8,11,14-15,18-20,28-29H,9-10,12-13,16-17,21-24H2,1-4H3,(H,50,55)(H,51,56)(H,58,59)
InChIKeyUGLCBKZRTNFTDB-UHFFFAOYSA-N
XLogP7.77
TPSA170.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.81
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The IUPAC name of [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174187239) is [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.
What is the SMILES notation for [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The canonical SMILES for [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(CC4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)cc(F)c1CN(CC1CCC(=O)N1)C(=O)O.
What is the InChIKey of [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The InChIKey is UGLCBKZRTNFTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47Cl2FN6O8/c1-45(2,3)62-44(60)53(22-28-9-12-37(55)50-28)17-16-52-21-27-18-25(8-11-31(27)42(52)57)41-40(47)33(14-15-49-41)32-7-5-6-30(39(32)46)26-19-35(48)34(36(20-26)61-4)24-54(43(58)59)23-29-10-13-38(56)51-29/h5-8,11,14-15,18-20,28-29H,9-10,12-13,16-17,21-24H2,1-4H3,(H,50,55)(H,51,56)(H,58,59).
What are the key properties of [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 889.81 g/mol, XLogP of 7.77, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174187239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).