2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C33H35ClN4O3 — CID 129197089

IUPAC2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCNC[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CN[C@H](C)c3ccc(C)cc3)o2)c(OC)cc1Cl
InChIInChI=1S/C33H35ClN4O3/c1-21-5-11-25(12-6-21)22(2)37-20-27-13-14-31(41-27)29-16-28(30(34)17-32(29)40-4)33(39)38-26(19-36-3)15-23-7-9-24(18-35)10-8-23/h5-14,16-17,22,26,36-37H,15,19-20H2,1-4H3,(H,38,39)/t22-,26-/m1/s1
InChIKeyZJSDJDNRMXVRGV-ATIYNZHBSA-N
MW571.12 g/mol
LogP6.20
Rot. Bonds12

About 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 129197089) has the molecular formula C33H35ClN4O3 and a molecular weight of 571.12 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
PubChem CID129197089
Molecular FormulaC33H35ClN4O3
Molecular Weight571.12 g/mol
Exact Mass570.24
IUPAC Name2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCNC[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CN[C@H](C)c3ccc(C)cc3)o2)c(OC)cc1Cl
InChIInChI=1S/C33H35ClN4O3/c1-21-5-11-25(12-6-21)22(2)37-20-27-13-14-31(41-27)29-16-28(30(34)17-32(29)40-4)33(39)38-26(19-36-3)15-23-7-9-24(18-35)10-8-23/h5-14,16-17,22,26,36-37H,15,19-20H2,1-4H3,(H,38,39)/t22-,26-/m1/s1
InChIKeyZJSDJDNRMXVRGV-ATIYNZHBSA-N
XLogP6.20
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 129197089) is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is CNC[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CN[C@H](C)c3ccc(C)cc3)o2)c(OC)cc1Cl.
What is the InChIKey of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The InChIKey is ZJSDJDNRMXVRGV-ATIYNZHBSA-N. The full InChI is InChI=1S/C33H35ClN4O3/c1-21-5-11-25(12-6-21)22(2)37-20-27-13-14-31(41-27)29-16-28(30(34)17-32(29)40-4)33(39)38-26(19-36-3)15-23-7-9-24(18-35)10-8-23/h5-14,16-17,22,26,36-37H,15,19-20H2,1-4H3,(H,38,39)/t22-,26-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 571.12 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 129197089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).