N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide

C29H41ClN4O2 — CID 23635236

IUPACN-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide
SMILESCNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C29H41ClN4O2/c1-20(2)28(32-27(35)12-13-31-5)25-18-21(3)6-11-26(25)33-14-16-34(17-15-33)29(36)22(4)19-23-7-9-24(30)10-8-23/h6-11,18,20,22,28,31H,12-17,19H2,1-5H3,(H,32,35)/t22-,28+/m1/s1
InChIKeyXHASNPJPTJYEPD-DFHRPNOPSA-N
MW513.13 g/mol
LogP4.60
Rot. Bonds10

About N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide

N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide (PubChem CID 23635236) has the molecular formula C29H41ClN4O2 and a molecular weight of 513.13 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide
PubChem CID23635236
Molecular FormulaC29H41ClN4O2
Molecular Weight513.13 g/mol
Exact Mass512.29
IUPAC NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide
SMILESCNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIInChI=1S/C29H41ClN4O2/c1-20(2)28(32-27(35)12-13-31-5)25-18-21(3)6-11-26(25)33-14-16-34(17-15-33)29(36)22(4)19-23-7-9-24(30)10-8-23/h6-11,18,20,22,28,31H,12-17,19H2,1-5H3,(H,32,35)/t22-,28+/m1/s1
InChIKeyXHASNPJPTJYEPD-DFHRPNOPSA-N
XLogP4.60
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.13
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide?
The IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide (CID 23635236) is N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide?
The canonical SMILES for N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide is CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C.
What is the InChIKey of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide?
The InChIKey is XHASNPJPTJYEPD-DFHRPNOPSA-N. The full InChI is InChI=1S/C29H41ClN4O2/c1-20(2)28(32-27(35)12-13-31-5)25-18-21(3)6-11-26(25)33-14-16-34(17-15-33)29(36)22(4)19-23-7-9-24(30)10-8-23/h6-11,18,20,22,28,31H,12-17,19H2,1-5H3,(H,32,35)/t22-,28+/m1/s1.
What are the key properties of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide?
N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide has a molecular weight of 513.13 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(methylamino)propanamide is sourced from PubChem (CID 23635236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).