3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C31H35BrF2IN3O3 — CID 69319469

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69319469) has the molecular formula C31H35BrF2IN3O3 and a molecular weight of 742.44 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69319469
• Molecular Formula: C31H35BrF2IN3O3
• Molecular Weight: 742.44 g/mol
• Exact Mass: 741.09
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(Br)cc(C(=O)N(Cc2cccc(I)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C31H35BrF2IN3O3/c1-3-8-37(9-4-2)30(40)22-14-23(16-24(32)15-22)31(41)38(18-20-6-5-7-27(35)12-20)19-29(39)28(36)13-21-10-25(33)17-26(34)11-21/h5-7,10-12,14-17,28-29,39H,3-4,8-9,13,18-19,36H2,1-2H3/t28-,29+/m0/s1
• InChIKey: JVJHCMQXGWBWPC-URLMMPGGSA-N
• XLogP: 6.17
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.44
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69319469) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(Br)cc(C(=O)N(Cc2cccc(I)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is JVJHCMQXGWBWPC-URLMMPGGSA-N. The full InChI is InChI=1S/C31H35BrF2IN3O3/c1-3-8-37(9-4-2)30(40)22-14-23(16-24(32)15-22)31(41)38(18-20-6-5-7-27(35)12-20)19-29(39)28(36)13-21-10-25(33)17-26(34)11-21/h5-7,10-12,14-17,28-29,39H,3-4,8-9,13,18-19,36H2,1-2H3/t28-,29+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 742.44 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).