(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide

C23H37ClN4O2 — CID 57397777

IUPAC(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C
InChIInChI=1S/C23H37ClN4O2/c1-16(25-5)21(29)27-20(23(2,3)4)22(30)26-19-7-6-13-28(15-19)14-12-17-8-10-18(24)11-9-17/h8-11,16,19-20,25H,6-7,12-15H2,1-5H3,(H,26,30)(H,27,29)/t16-,19-,20+/m0/s1
InChIKeyNRCKEKHBXPOXNH-FFZOFVMBSA-N
MW437.03 g/mol
LogP2.60
Rot. Bonds8

About (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide

(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (PubChem CID 57397777) has the molecular formula C23H37ClN4O2 and a molecular weight of 437.03 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
PubChem CID57397777
Molecular FormulaC23H37ClN4O2
Molecular Weight437.03 g/mol
Exact Mass436.26
IUPAC Name(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C
InChIInChI=1S/C23H37ClN4O2/c1-16(25-5)21(29)27-20(23(2,3)4)22(30)26-19-7-6-13-28(15-19)14-12-17-8-10-18(24)11-9-17/h8-11,16,19-20,25H,6-7,12-15H2,1-5H3,(H,26,30)(H,27,29)/t16-,19-,20+/m0/s1
InChIKeyNRCKEKHBXPOXNH-FFZOFVMBSA-N
XLogP2.60
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.03
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (CID 57397777) is (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
The InChIKey is NRCKEKHBXPOXNH-FFZOFVMBSA-N. The full InChI is InChI=1S/C23H37ClN4O2/c1-16(25-5)21(29)27-20(23(2,3)4)22(30)26-19-7-6-13-28(15-19)14-12-17-8-10-18(24)11-9-17/h8-11,16,19-20,25H,6-7,12-15H2,1-5H3,(H,26,30)(H,27,29)/t16-,19-,20+/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
(2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide has a molecular weight of 437.03 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide is sourced from PubChem (CID 57397777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).