3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid

C41H45Cl2N5O5 — CID 156560051

IUPAC3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(CCC(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC(N)=O
InChIInChI=1S/C41H45Cl2N5O5/c1-47(30-15-10-25(11-16-30)12-17-39(49)50)23-29-18-35(42)28(20-38(29)53-3)24-48-36-9-5-7-32(34(36)22-46-48)33-8-4-6-31(40(33)43)26-13-14-27(21-45-41(44)51)37(19-26)52-2/h4-9,13-14,18-20,22,25,30H,10-12,15-17,21,23-24H2,1-3H3,(H,49,50)(H3,44,45,51)
InChIKeyKDNHJJTWGIZQNO-UHFFFAOYSA-N
MW758.75 g/mol
LogP8.77
Rot. Bonds14

About 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid

3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid (PubChem CID 156560051) has the molecular formula C41H45Cl2N5O5 and a molecular weight of 758.75 g/mol. Its IUPAC name is 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid
PubChem CID156560051
Molecular FormulaC41H45Cl2N5O5
Molecular Weight758.75 g/mol
Exact Mass757.28
IUPAC Name3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(CCC(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC(N)=O
InChIInChI=1S/C41H45Cl2N5O5/c1-47(30-15-10-25(11-16-30)12-17-39(49)50)23-29-18-35(42)28(20-38(29)53-3)24-48-36-9-5-7-32(34(36)22-46-48)33-8-4-6-31(40(33)43)26-13-14-27(21-45-41(44)51)37(19-26)52-2/h4-9,13-14,18-20,22,25,30H,10-12,15-17,21,23-24H2,1-3H3,(H,49,50)(H3,44,45,51)
InChIKeyKDNHJJTWGIZQNO-UHFFFAOYSA-N
XLogP8.77
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.75
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid (CID 156560051) is 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid is COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(CCC(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC(N)=O.
What is the InChIKey of 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid?
The InChIKey is KDNHJJTWGIZQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2N5O5/c1-47(30-15-10-25(11-16-30)12-17-39(49)50)23-29-18-35(42)28(20-38(29)53-3)24-48-36-9-5-7-32(34(36)22-46-48)33-8-4-6-31(40(33)43)26-13-14-27(21-45-41(44)51)37(19-26)52-2/h4-9,13-14,18-20,22,25,30H,10-12,15-17,21,23-24H2,1-3H3,(H,49,50)(H3,44,45,51).
What are the key properties of 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid?
3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid has a molecular weight of 758.75 g/mol, XLogP of 8.77, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid is sourced from PubChem (CID 156560051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).