(2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid

C67H76N10O5 — CID 162158069

IUPAC(2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid
SMILESC.N[C@@H](Cc1cccnc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(CCc1cccnc1)N[C@@H](Cc1cccnc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)CCc1cccnc1
InChIInChI=1S/C33H35N5O2.C25H28N4O.C8H9NO2.CH4/c39-31(16-15-26-9-7-17-34-24-26)36-30(23-27-10-8-18-35-25-27)33(40)38-21-19-37(20-22-38)32(28-11-3-1-4-12-28)29-13-5-2-6-14-29;26-23(18-20-8-7-13-27-19-20)25(30)29-16-14-28(15-17-29)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22;10-8(11)4-3-7-2-1-5-9-6-7;/h1-14,17-18,24-25,30,32H,15-16,19-23H2,(H,36,39);1-13,19,23-24H,14-18,26H2;1-2,5-6H,3-4H2,(H,10,11);1H4/t30-;23-;;/m00../s1
InChIKeyZMCCHNQOSWWXSD-CRWQFLNMSA-N
MW1101.41 g/mol
LogP8.69
Rot. Bonds19

About (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid

(2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid (PubChem CID 162158069) has the molecular formula C67H76N10O5 and a molecular weight of 1101.41 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid
PubChem CID162158069
Molecular FormulaC67H76N10O5
Molecular Weight1101.41 g/mol
Exact Mass1100.60
IUPAC Name(2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid
SMILESC.N[C@@H](Cc1cccnc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(CCc1cccnc1)N[C@@H](Cc1cccnc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)CCc1cccnc1
InChIInChI=1S/C33H35N5O2.C25H28N4O.C8H9NO2.CH4/c39-31(16-15-26-9-7-17-34-24-26)36-30(23-27-10-8-18-35-25-27)33(40)38-21-19-37(20-22-38)32(28-11-3-1-4-12-28)29-13-5-2-6-14-29;26-23(18-20-8-7-13-27-19-20)25(30)29-16-14-28(15-17-29)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22;10-8(11)4-3-7-2-1-5-9-6-7;/h1-14,17-18,24-25,30,32H,15-16,19-23H2,(H,36,39);1-13,19,23-24H,14-18,26H2;1-2,5-6H,3-4H2,(H,10,11);1H4/t30-;23-;;/m00../s1
InChIKeyZMCCHNQOSWWXSD-CRWQFLNMSA-N
XLogP8.69
TPSA191.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.41
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
(2R)-N,N-dimethyl-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanamide
CID 95617732
N-[2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]-4-pyridin-3-ylbutanamide
CID 110626227
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-pyridin-3-ylpropanamide
CID 169260123
N-[1-(azocan-1-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 71884193
3-(2-aminophenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 120610126
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
N-[4-(1-benzhydrylpiperidin-4-yl)butyl]-5-pyridin-3-ylpentanamide
CID 10195675
[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid (CID 162158069) is (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid is C.N[C@@H](Cc1cccnc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(CCc1cccnc1)N[C@@H](Cc1cccnc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)CCc1cccnc1.
What is the InChIKey of (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid?
The InChIKey is ZMCCHNQOSWWXSD-CRWQFLNMSA-N. The full InChI is InChI=1S/C33H35N5O2.C25H28N4O.C8H9NO2.CH4/c39-31(16-15-26-9-7-17-34-24-26)36-30(23-27-10-8-18-35-25-27)33(40)38-21-19-37(20-22-38)32(28-11-3-1-4-12-28)29-13-5-2-6-14-29;26-23(18-20-8-7-13-27-19-20)25(30)29-16-14-28(15-17-29)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22;10-8(11)4-3-7-2-1-5-9-6-7;/h1-14,17-18,24-25,30,32H,15-16,19-23H2,(H,36,39);1-13,19,23-24H,14-18,26H2;1-2,5-6H,3-4H2,(H,10,11);1H4/t30-;23-;;/m00../s1.
What are the key properties of (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid?
(2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid has a molecular weight of 1101.41 g/mol, XLogP of 8.69, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one;N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-pyridin-3-ylpropanamide;methane;3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 162158069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).