N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C37H40ClN5O4 — CID 129196929

IUPACN-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3cc(C(=O)N[C@H](Cc4ccc(C#N)cc4)C(=O)NC4CCC(N)CC4)c(Cl)cc3O)o2)cc1
InChIInChI=1S/C37H40ClN5O4/c1-22-3-9-26(10-4-22)23(2)41-21-29-15-16-35(47-29)31-18-30(32(38)19-34(31)44)36(45)43-33(17-24-5-7-25(20-39)8-6-24)37(46)42-28-13-11-27(40)12-14-28/h3-10,15-16,18-19,23,27-28,33,41,44H,11-14,17,21,40H2,1-2H3,(H,42,46)(H,43,45)/t23-,27?,28?,33-/m1/s1
InChIKeyWVJXYPMPUFBCRM-NHMORGAESA-N
MW654.21 g/mol
LogP6.06
Rot. Bonds11

About N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 129196929) has the molecular formula C37H40ClN5O4 and a molecular weight of 654.21 g/mol. Its IUPAC name is N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
PubChem CID129196929
Molecular FormulaC37H40ClN5O4
Molecular Weight654.21 g/mol
Exact Mass653.28
IUPAC NameN-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3cc(C(=O)N[C@H](Cc4ccc(C#N)cc4)C(=O)NC4CCC(N)CC4)c(Cl)cc3O)o2)cc1
InChIInChI=1S/C37H40ClN5O4/c1-22-3-9-26(10-4-22)23(2)41-21-29-15-16-35(47-29)31-18-30(32(38)19-34(31)44)36(45)43-33(17-24-5-7-25(20-39)8-6-24)37(46)42-28-13-11-27(40)12-14-28/h3-10,15-16,18-19,23,27-28,33,41,44H,11-14,17,21,40H2,1-2H3,(H,42,46)(H,43,45)/t23-,27?,28?,33-/m1/s1
InChIKeyWVJXYPMPUFBCRM-NHMORGAESA-N
XLogP6.06
TPSA153.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.21
LogP ≤ 56.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 129196929) is N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is Cc1ccc([C@@H](C)NCc2ccc(-c3cc(C(=O)N[C@H](Cc4ccc(C#N)cc4)C(=O)NC4CCC(N)CC4)c(Cl)cc3O)o2)cc1.
What is the InChIKey of N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The InChIKey is WVJXYPMPUFBCRM-NHMORGAESA-N. The full InChI is InChI=1S/C37H40ClN5O4/c1-22-3-9-26(10-4-22)23(2)41-21-29-15-16-35(47-29)31-18-30(32(38)19-34(31)44)36(45)43-33(17-24-5-7-25(20-39)8-6-24)37(46)42-28-13-11-27(40)12-14-28/h3-10,15-16,18-19,23,27-28,33,41,44H,11-14,17,21,40H2,1-2H3,(H,42,46)(H,43,45)/t23-,27?,28?,33-/m1/s1.
What are the key properties of N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 654.21 g/mol, XLogP of 6.06, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 129196929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).