(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

C24H34FN5O2 — CID 68530004

IUPAC(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
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1)N(C)C(C)C
InChIInChI=1S/C24H34FN5O2/c1-15(2)22(30(5)16(3)4)24(32)29-20(12-17-6-9-19(25)10-7-17)23(31)28-14-18-8-11-21(26)27-13-18/h6-11,13,15-16,20,22H,12,14H2,1-5H3,(H2,26,27)(H,28,31)(H,29,32)/t20-,22-/m0/s1
InChIKeyPVTKCSDGCNGFES-UNMCSNQZSA-N
MW443.57 g/mol
LogP2.51
Rot. Bonds10

About (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

(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 (PubChem CID 68530004) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68530004
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name(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
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1)N(C)C(C)C
InChIInChI=1S/C24H34FN5O2/c1-15(2)22(30(5)16(3)4)24(32)29-20(12-17-6-9-19(25)10-7-17)23(31)28-14-18-8-11-21(26)27-13-18/h6-11,13,15-16,20,22H,12,14H2,1-5H3,(H2,26,27)(H,28,31)(H,29,32)/t20-,22-/m0/s1
InChIKeyPVTKCSDGCNGFES-UNMCSNQZSA-N
XLogP2.51
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(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
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
CID 67029722
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
CID 67030303
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 67205627
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1)N(C)C(C)C.
What is the InChIKey of (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?
The InChIKey is PVTKCSDGCNGFES-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-15(2)22(30(5)16(3)4)24(32)29-20(12-17-6-9-19(25)10-7-17)23(31)28-14-18-8-11-21(26)27-13-18/h6-11,13,15-16,20,22H,12,14H2,1-5H3,(H2,26,27)(H,28,31)(H,29,32)/t20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.57 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68530004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).