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

C33H42F2N4O3 — CID 58802768

About 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-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-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802768) 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-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58802768
• Molecular Formula: C33H42F2N4O3
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.32
• IUPAC Name: 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cc(CC)ccn2)c1
• InChI: InChI=1S/C33H42F2N4O3/c1-5-10-39(11-6-2)33(42)26-13-22(4)12-25(18-26)32(41)38-30(17-24-14-27(34)19-28(35)15-24)31(40)21-36-20-29-16-23(7-3)8-9-37-29/h8-9,12-16,18-19,30-31,36,40H,5-7,10-11,17,20-21H2,1-4H3,(H,38,41)/t30-,31+/m1/s1
• InChIKey: KFXNXUGIPZKWBM-JSOSNVBQSA-N
• XLogP: 4.98
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-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-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802768) is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-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-[(4-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-[(4-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)CNCc2cc(CC)ccn2)c1.

What is the InChIKey of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is KFXNXUGIPZKWBM-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-10-39(11-6-2)33(42)26-13-22(4)12-25(18-26)32(41)38-30(17-24-14-27(34)19-28(35)15-24)31(40)21-36-20-29-16-23(7-3)8-9-37-29/h8-9,12-16,18-19,30-31,36,40H,5-7,10-11,17,20-21H2,1-4H3,(H,38,41)/t30-,31+/m1/s1.

What are the key properties of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-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-[(4-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-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).