N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

C45H54N4O5 — CID 6673543

About N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6673543) has the molecular formula C45H54N4O5 and a molecular weight of 730.95 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6673543
• Molecular Formula: C45H54N4O5
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.41
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: C=CCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1)C1CCCC1
• InChI: InChI=1S/C45H54N4O5/c1-2-25-49(38-15-3-4-16-38)30-39-28-42(34-23-21-32(31-50)22-24-34)54-45(53-39)37-14-10-13-36(27-37)35-12-9-11-33(26-35)29-47-43(51)19-7-8-20-44(52)48-41-18-6-5-17-40(41)46/h2,5-6,9-14,17-18,21-24,26-27,38-39,42,45,50H,1,3-4,7-8,15-16,19-20,25,28-31,46H2,(H,47,51)(H,48,52)/t39-,42+,45+/m1/s1
• InChIKey: OOGYUZPTFQHLPY-LFDGVDQNSA-N
• XLogP: 8.22
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6673543) is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is C=CCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1)C1CCCC1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The InChIKey is OOGYUZPTFQHLPY-LFDGVDQNSA-N. The full InChI is InChI=1S/C45H54N4O5/c1-2-25-49(38-15-3-4-16-38)30-39-28-42(34-23-21-32(31-50)22-24-34)54-45(53-39)37-14-10-13-36(27-37)35-12-9-11-33(26-35)29-47-43(51)19-7-8-20-44(52)48-41-18-6-5-17-40(41)46/h2,5-6,9-14,17-18,21-24,26-27,38-39,42,45,50H,1,3-4,7-8,15-16,19-20,25,28-31,46H2,(H,47,51)(H,48,52)/t39-,42+,45+/m1/s1.

What are the key properties of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 730.95 g/mol, XLogP of 8.22, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6673543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).