(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

C40H56N4O3 — CID 15487541

IUPAC(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
SMILESCC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C40H56N4O3/c1-30(2)20-23-43(5)38(26-31(3)4)40(46)42-37(27-32-16-18-36(19-17-32)47-29-34-14-10-7-11-15-34)39(45)41-35-21-24-44(25-22-35)28-33-12-8-6-9-13-33/h6-19,30-31,35,37-38H,20-29H2,1-5H3,(H,41,45)(H,42,46)/t37-,38-/m0/s1
InChIKeyOYZKEUGCOIDWKC-UWXQCODUSA-N
MW640.91 g/mol
LogP6.47
Rot. Bonds17

About (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (PubChem CID 15487541) has the molecular formula C40H56N4O3 and a molecular weight of 640.91 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
PubChem CID15487541
Molecular FormulaC40H56N4O3
Molecular Weight640.91 g/mol
Exact Mass640.44
IUPAC Name(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
SMILESCC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C40H56N4O3/c1-30(2)20-23-43(5)38(26-31(3)4)40(46)42-37(27-32-16-18-36(19-17-32)47-29-34-14-10-7-11-15-34)39(45)41-35-21-24-44(25-22-35)28-33-12-8-6-9-13-33/h6-19,30-31,35,37-38H,20-29H2,1-5H3,(H,41,45)(H,42,46)/t37-,38-/m0/s1
InChIKeyOYZKEUGCOIDWKC-UWXQCODUSA-N
XLogP6.47
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (CID 15487541) is (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The InChIKey is OYZKEUGCOIDWKC-UWXQCODUSA-N. The full InChI is InChI=1S/C40H56N4O3/c1-30(2)20-23-43(5)38(26-31(3)4)40(46)42-37(27-32-16-18-36(19-17-32)47-29-34-14-10-7-11-15-34)39(45)41-35-21-24-44(25-22-35)28-33-12-8-6-9-13-33/h6-19,30-31,35,37-38H,20-29H2,1-5H3,(H,41,45)(H,42,46)/t37-,38-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
(2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide has a molecular weight of 640.91 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is sourced from PubChem (CID 15487541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).