(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide

C24H33F2N5O2 — CID 140547522

IUPAC(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide
SMILESCC(C)N(C)C(C(N)=O)(C(C)C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C24H33F2N5O2/c1-14(2)24(23(28)33,31(5)15(3)4)18(10-16-6-8-19(25)20(26)11-16)22(32)30-13-17-7-9-21(27)29-12-17/h6-9,11-12,14-15,18H,10,13H2,1-5H3,(H2,27,29)(H2,28,33)(H,30,32)/t18-,24?/m1/s1
InChIKeyANQUMXWJWFIBLE-QFADGXAASA-N
MW461.56 g/mol
LogP2.64
Rot. Bonds10

About (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide

(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide (PubChem CID 140547522) has the molecular formula C24H33F2N5O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide
PubChem CID140547522
Molecular FormulaC24H33F2N5O2
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide
SMILESCC(C)N(C)C(C(N)=O)(C(C)C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C24H33F2N5O2/c1-14(2)24(23(28)33,31(5)15(3)4)18(10-16-6-8-19(25)20(26)11-16)22(32)30-13-17-7-9-21(27)29-12-17/h6-9,11-12,14-15,18H,10,13H2,1-5H3,(H2,27,29)(H2,28,33)(H,30,32)/t18-,24?/m1/s1
InChIKeyANQUMXWJWFIBLE-QFADGXAASA-N
XLogP2.64
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide?
The IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide (CID 140547522) is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide.
What is the SMILES notation for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide?
The canonical SMILES for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide is CC(C)N(C)C(C(N)=O)(C(C)C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide?
The InChIKey is ANQUMXWJWFIBLE-QFADGXAASA-N. The full InChI is InChI=1S/C24H33F2N5O2/c1-14(2)24(23(28)33,31(5)15(3)4)18(10-16-6-8-19(25)20(26)11-16)22(32)30-13-17-7-9-21(27)29-12-17/h6-9,11-12,14-15,18H,10,13H2,1-5H3,(H2,27,29)(H2,28,33)(H,30,32)/t18-,24?/m1/s1.
What are the key properties of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide?
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide has a molecular weight of 461.56 g/mol, XLogP of 2.64, 10 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]-3-[(3,4-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-2-propan-2-ylbutanediamide is sourced from PubChem (CID 140547522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).