1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H46F2N4O3 — CID 58802904

About 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802904) has the molecular formula C37H46F2N4O3 and a molecular weight of 632.80 g/mol. Its IUPAC name is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58802904
• Molecular Formula: C37H46F2N4O3
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.35
• IUPAC Name: 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C#CCNC)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)c1
• InChI: InChI=1S/C37H46F2N4O3/c1-5-14-43(15-6-2)37(46)31-18-27(12-9-13-40-4)17-30(22-31)36(45)42-34(21-29-19-32(38)23-33(39)20-29)35(44)25-41-24-28-11-8-10-26(7-3)16-28/h8,10-11,16-20,22-23,34-35,40-41,44H,5-7,13-15,21,24-25H2,1-4H3,(H,42,45)/t34-,35+/m1/s1
• InChIKey: IKNGDOCAWBLZAP-GPOMZPHUSA-N
• XLogP: 4.85
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802904) is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C#CCNC)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)c1.

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

The InChIKey is IKNGDOCAWBLZAP-GPOMZPHUSA-N. The full InChI is InChI=1S/C37H46F2N4O3/c1-5-14-43(15-6-2)37(46)31-18-27(12-9-13-40-4)17-30(22-31)36(45)42-34(21-29-19-32(38)23-33(39)20-29)35(44)25-41-24-28-11-8-10-26(7-3)16-28/h8,10-11,16-20,22-23,34-35,40-41,44H,5-7,13-15,21,24-25H2,1-4H3,(H,42,45)/t34-,35+/m1/s1.

What are the key properties of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 632.80 g/mol, XLogP of 4.85, 16 rotatable bonds, 4 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-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).