1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H44F2N4O5S — CID 68610539

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68610539) has the molecular formula C30H44F2N4O5S and a molecular weight of 610.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68610539
• Molecular Formula: C30H44F2N4O5S
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.30
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCC(C)C)c1
• InChI: InChI=1S/C30H44F2N4O5S/c1-6-10-36(11-7-2)30(39)23-15-22(16-26(17-23)35-42(5,40)41)29(38)34-27(28(37)19-33-9-8-20(3)4)14-21-12-24(31)18-25(32)13-21/h12-13,15-18,20,27-28,33,35,37H,6-11,14,19H2,1-5H3,(H,34,38)/t27-,28+/m0/s1
• InChIKey: LRVCQUFKACOHHB-WUFINQPMSA-N
• XLogP: 3.94
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68610539) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCC(C)C)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is LRVCQUFKACOHHB-WUFINQPMSA-N. The full InChI is InChI=1S/C30H44F2N4O5S/c1-6-10-36(11-7-2)30(39)23-15-22(16-26(17-23)35-42(5,40)41)29(38)34-27(28(37)19-33-9-8-20(3)4)14-21-12-24(31)18-25(32)13-21/h12-13,15-18,20,27-28,33,35,37H,6-11,14,19H2,1-5H3,(H,34,38)/t27-,28+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 610.77 g/mol, XLogP of 3.94, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-(methanesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68610539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).