1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H42F2N4O3 — CID 58802467

IUPAC1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)n2)c1
InChIInChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(42)25-14-22(4)13-24(18-25)32(41)38-30(17-23-15-26(34)19-27(35)16-23)31(40)21-36-20-29-10-8-9-28(7-3)37-29/h8-10,13-16,18-19,30-31,36,40H,5-7,11-12,17,20-21H2,1-4H3,(H,38,41)/t30-,31+/m1/s1
InChIKeyBVVOHUSJNQYQIG-JSOSNVBQSA-N
MW580.72 g/mol
LogP4.98
Rot. Bonds15

About 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802467) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58802467
Molecular FormulaC33H42F2N4O3
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)n2)c1
InChIInChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(42)25-14-22(4)13-24(18-25)32(41)38-30(17-23-15-26(34)19-27(35)16-23)31(40)21-36-20-29-10-8-9-28(7-3)37-29/h8-10,13-16,18-19,30-31,36,40H,5-7,11-12,17,20-21H2,1-4H3,(H,38,41)/t30-,31+/m1/s1
InChIKeyBVVOHUSJNQYQIG-JSOSNVBQSA-N
XLogP4.98
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802467) is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)n2)c1.
What is the InChIKey of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is BVVOHUSJNQYQIG-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(42)25-14-22(4)13-24(18-25)32(41)38-30(17-23-15-26(34)19-27(35)16-23)31(40)21-36-20-29-10-8-9-28(7-3)37-29/h8-10,13-16,18-19,30-31,36,40H,5-7,11-12,17,20-21H2,1-4H3,(H,38,41)/t30-,31+/m1/s1.
What are the key properties of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 580.72 g/mol, XLogP of 4.98, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).