N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

C41H55N5O5 — CID 6677758

About N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6677758) has the molecular formula C41H55N5O5 and a molecular weight of 697.92 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6677758
• Molecular Formula: C41H55N5O5
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.42
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CN3CCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H55N5O5/c42-36-10-4-5-11-37(36)44-40(49)13-3-1-2-12-39(48)43-26-30-14-20-33(21-15-30)41-50-35(25-38(51-41)32-18-16-31(29-47)17-19-32)28-46-24-8-9-34(46)27-45-22-6-7-23-45/h4-5,10-11,14-21,34-35,38,41,47H,1-3,6-9,12-13,22-29,42H2,(H,43,48)(H,44,49)/t34-,35-,38+,41+/m0/s1
• InChIKey: UOCLHUQHGRMQKP-AAUMAZCNSA-N
• XLogP: 6.07
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6677758) is N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CN3CCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The InChIKey is UOCLHUQHGRMQKP-AAUMAZCNSA-N. The full InChI is InChI=1S/C41H55N5O5/c42-36-10-4-5-11-37(36)44-40(49)13-3-1-2-12-39(48)43-26-30-14-20-33(21-15-30)41-50-35(25-38(51-41)32-18-16-31(29-47)17-19-32)28-46-24-8-9-34(46)27-45-22-6-7-23-45/h4-5,10-11,14-21,34-35,38,41,47H,1-3,6-9,12-13,22-29,42H2,(H,43,48)(H,44,49)/t34-,35-,38+,41+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 697.92 g/mol, XLogP of 6.07, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6677758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).