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

C23H31F2N5O2 — CID 68526005

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
SMILESCCCCN(C)C(C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H31F2N5O2/c1-4-5-10-30(3)15(2)22(31)29-20(12-16-6-8-18(24)19(25)11-16)23(32)28-14-17-7-9-21(26)27-13-17/h6-9,11,13,15,20H,4-5,10,12,14H2,1-3H3,(H2,26,27)(H,28,32)(H,29,31)/t15?,20-/m0/s1
InChIKeyPTBBOIMPQOHGJH-MBABXSBOSA-N
MW447.53 g/mol
LogP2.41
Rot. Bonds11

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

(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide (PubChem CID 68526005) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
PubChem CID68526005
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
SMILESCCCCN(C)C(C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H31F2N5O2/c1-4-5-10-30(3)15(2)22(31)29-20(12-16-6-8-18(24)19(25)11-16)23(32)28-14-17-7-9-21(26)27-13-17/h6-9,11,13,15,20H,4-5,10,12,14H2,1-3H3,(H2,26,27)(H,28,32)(H,29,31)/t15?,20-/m0/s1
InChIKeyPTBBOIMPQOHGJH-MBABXSBOSA-N
XLogP2.41
TPSA100.35 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 ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide (CID 68526005) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide is CCCCN(C)C(C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide?
The InChIKey is PTBBOIMPQOHGJH-MBABXSBOSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-4-5-10-30(3)15(2)22(31)29-20(12-16-6-8-18(24)19(25)11-16)23(32)28-14-17-7-9-21(26)27-13-17/h6-9,11,13,15,20H,4-5,10,12,14H2,1-3H3,(H2,26,27)(H,28,32)(H,29,31)/t15?,20-/m0/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide has a molecular weight of 447.53 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 68526005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).