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

C31H41F2N3O3 — CID 87823636

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 87823636) has the molecular formula C31H41F2N3O3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 87823636
• Molecular Formula: C31H41F2N3O3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.31
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#CCCCCNC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C31H41F2N3O3/c1-5-8-9-10-11-34-21-29(37)28(18-23-16-26(32)20-27(33)17-23)35-30(38)24-14-22(4)15-25(19-24)31(39)36(12-6-2)13-7-3/h1,14-17,19-20,28-29,34,37H,6-13,18,21H2,2-4H3,(H,35,38)/t28-,29+/m0/s1
• InChIKey: ZCMWLAKAJHLWLZ-URLMMPGGSA-N
• XLogP: 4.63
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 87823636) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#CCCCCNC[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,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is ZCMWLAKAJHLWLZ-URLMMPGGSA-N. The full InChI is InChI=1S/C31H41F2N3O3/c1-5-8-9-10-11-34-21-29(37)28(18-23-16-26(32)20-27(33)17-23)35-30(38)24-14-22(4)15-25(19-24)31(39)36(12-6-2)13-7-3/h1,14-17,19-20,28-29,34,37H,6-13,18,21H2,2-4H3,(H,35,38)/t28-,29+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 541.68 g/mol, XLogP of 4.63, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87823636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).