1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H39F2N3O4 — CID 10209613

About 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10209613) has the molecular formula C31H39F2N3O4 and a molecular weight of 555.67 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 10209613
• Molecular Formula: C31H39F2N3O4
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#CCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C31H39F2N3O4/c1-6-9-34-29(38)21(5)14-28(37)27(17-22-15-25(32)19-26(33)16-22)35-30(39)23-12-20(4)13-24(18-23)31(40)36(10-7-2)11-8-3/h1,12-13,15-16,18-19,21,27-28,37H,7-11,14,17H2,2-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1
• InChIKey: OVCAVXCEEWIZBU-MHWRTBLVSA-N
• XLogP: 4.01
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10209613) is 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#CCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is OVCAVXCEEWIZBU-MHWRTBLVSA-N. The full InChI is InChI=1S/C31H39F2N3O4/c1-6-9-34-29(38)21(5)14-28(37)27(17-22-15-25(32)19-26(33)16-22)35-30(39)23-12-20(4)13-24(18-23)31(40)36(10-7-2)11-8-3/h1,12-13,15-16,18-19,21,27-28,37H,7-11,14,17H2,2-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1.

What are the key properties of 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 555.67 g/mol, XLogP of 4.01, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10209613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).