1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

About 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69413668) has the molecular formula C33H42IN3O4 and a molecular weight of 671.62 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name	1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID	69413668
Molecular Formula	C33H42IN3O4
Molecular Weight	671.62 g/mol
Exact Mass	671.22
IUPAC Name	1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILES	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2ccc(CO)cc2)[C@H](O)CNCc2cccc(I)c2)c1
InChI	InChI=1S/C33H42IN3O4/c1-4-13-37(14-5-2)33(41)28-16-23(3)15-27(19-28)32(40)36-30(18-24-9-11-25(22-38)12-10-24)31(39)21-35-20-26-7-6-8-29(34)17-26/h6-12,15-17,19,30-31,35,38-39H,4-5,13-14,18,20-22H2,1-3H3,(H,36,40)/t30-,31+/m0/s1
InChIKey	KMQQEUDMKFWPRI-IOWSJCHKSA-N
XLogP	4.85
TPSA	101.90 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	15
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69413668) is 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2ccc(CO)cc2)[C@H](O)CNCc2cccc(I)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is KMQQEUDMKFWPRI-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H42IN3O4/c1-4-13-37(14-5-2)33(41)28-16-23(3)15-27(19-28)32(40)36-30(18-24-9-11-25(22-38)12-10-24)31(39)21-35-20-26-7-6-8-29(34)17-26/h6-12,15-17,19,30-31,35,38-39H,4-5,13-14,18,20-22H2,1-3H3,(H,36,40)/t30-,31+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 671.62 g/mol, XLogP of 4.85, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69413668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).