(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide

C23H31F2N5O2 — CID 140547518

IUPAC(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide
SMILESCCCCN(C)C(C)(C(N)=O)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H31F2N5O2/c1-4-5-10-30(3)23(2,22(27)32)17(11-15-6-8-18(24)19(25)12-15)21(31)29-14-16-7-9-20(26)28-13-16/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H2,26,28)(H2,27,32)(H,29,31)/t17-,23?/m1/s1
InChIKeyZHIVCMICYPWLGU-LIXIDFRTSA-N
MW447.53 g/mol
LogP2.39
Rot. Bonds11

About (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide

(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide (PubChem CID 140547518) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide.

Molecular Properties

Compound Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide
PubChem CID140547518
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide
SMILESCCCCN(C)C(C)(C(N)=O)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H31F2N5O2/c1-4-5-10-30(3)23(2,22(27)32)17(11-15-6-8-18(24)19(25)12-15)21(31)29-14-16-7-9-20(26)28-13-16/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H2,26,28)(H2,27,32)(H,29,31)/t17-,23?/m1/s1
InChIKeyZHIVCMICYPWLGU-LIXIDFRTSA-N
XLogP2.39
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide with MolForge

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Related Compounds

(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide
CID 140547522
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
CID 68531591
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide
CID 140547517
N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
CID 67029493
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide
CID 87310103
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
CID 67207496

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide?
The IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide (CID 140547518) is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide.
What is the SMILES notation for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide?
The canonical SMILES for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide is CCCCN(C)C(C)(C(N)=O)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide?
The InChIKey is ZHIVCMICYPWLGU-LIXIDFRTSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-4-5-10-30(3)23(2,22(27)32)17(11-15-6-8-18(24)19(25)12-15)21(31)29-14-16-7-9-20(26)28-13-16/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H2,26,28)(H2,27,32)(H,29,31)/t17-,23?/m1/s1.
What are the key properties of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide?
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide has a molecular weight of 447.53 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide is sourced from PubChem (CID 140547518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).