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

C28H39ClN4O2 — CID 23635237

IUPAC3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIInChI=1S/C28H39ClN4O2/c1-19(2)27(31-26(34)11-12-30)24-17-20(3)5-10-25(24)32-13-15-33(16-14-32)28(35)21(4)18-22-6-8-23(29)9-7-22/h5-10,17,19,21,27H,11-16,18,30H2,1-4H3,(H,31,34)/t21-,27+/m1/s1
InChIKeySSCJBDJJWLFQLZ-ZBLYBZFDSA-N
MW499.10 g/mol
LogP4.34
Rot. Bonds9

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

3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide (PubChem CID 23635237) has the molecular formula C28H39ClN4O2 and a molecular weight of 499.10 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide
PubChem CID23635237
Molecular FormulaC28H39ClN4O2
Molecular Weight499.10 g/mol
Exact Mass498.28
IUPAC Name3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIInChI=1S/C28H39ClN4O2/c1-19(2)27(31-26(34)11-12-30)24-17-20(3)5-10-25(24)32-13-15-33(16-14-32)28(35)21(4)18-22-6-8-23(29)9-7-22/h5-10,17,19,21,27H,11-16,18,30H2,1-4H3,(H,31,34)/t21-,27+/m1/s1
InChIKeySSCJBDJJWLFQLZ-ZBLYBZFDSA-N
XLogP4.34
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.10
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide?
The IUPAC name of 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide (CID 23635237) is 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1.
What is the InChIKey of 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide?
The InChIKey is SSCJBDJJWLFQLZ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H39ClN4O2/c1-19(2)27(31-26(34)11-12-30)24-17-20(3)5-10-25(24)32-13-15-33(16-14-32)28(35)21(4)18-22-6-8-23(29)9-7-22/h5-10,17,19,21,27H,11-16,18,30H2,1-4H3,(H,31,34)/t21-,27+/m1/s1.
What are the key properties of 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide?
3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide has a molecular weight of 499.10 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide is sourced from PubChem (CID 23635237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).