(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide

C21H28FN5O2 — CID 140547517

IUPAC(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide
SMILESCNC(C(N)=O)(C(C)C)[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H28FN5O2/c1-13(2)21(25-3,20(24)29)17(10-14-4-7-16(22)8-5-14)19(28)27-12-15-6-9-18(23)26-11-15/h4-9,11,13,17,25H,10,12H2,1-3H3,(H2,23,26)(H2,24,29)(H,27,28)/t17-,21?/m1/s1
InChIKeyJKQPDMJWFBAXCG-OQHSHRKDSA-N
MW401.49 g/mol
LogP1.38
Rot. Bonds9

About (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide

(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide (PubChem CID 140547517) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide
PubChem CID140547517
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide
SMILESCNC(C(N)=O)(C(C)C)[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H28FN5O2/c1-13(2)21(25-3,20(24)29)17(10-14-4-7-16(22)8-5-14)19(28)27-12-15-6-9-18(23)26-11-15/h4-9,11,13,17,25H,10,12H2,1-3H3,(H2,23,26)(H2,24,29)(H,27,28)/t17-,21?/m1/s1
InChIKeyJKQPDMJWFBAXCG-OQHSHRKDSA-N
XLogP1.38
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide with MolForge

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Related Compounds

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
(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-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2S)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(propan-2-yl)amino]butanamide
CID 68530004
(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3,5-difluorophenyl)propanediamide
CID 68996544
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-2-[butyl(methyl)amino]-3-[(3,4-difluorophenyl)methyl]-2-methylbutanediamide
CID 140547518
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
CID 67030303
6-amino-N-[1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
CID 63009864

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide?
The IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide (CID 140547517) is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide.
What is the SMILES notation for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide?
The canonical SMILES for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide is CNC(C(N)=O)(C(C)C)[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide?
The InChIKey is JKQPDMJWFBAXCG-OQHSHRKDSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-13(2)21(25-3,20(24)29)17(10-14-4-7-16(22)8-5-14)19(28)27-12-15-6-9-18(23)26-11-15/h4-9,11,13,17,25H,10,12H2,1-3H3,(H2,23,26)(H2,24,29)(H,27,28)/t17-,21?/m1/s1.
What are the key properties of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide?
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide has a molecular weight of 401.49 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide is sourced from PubChem (CID 140547517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).