N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide

C35H50N6O9 — CID 142221355

About N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide

N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide (PubChem CID 142221355) has the molecular formula C35H50N6O9 and a molecular weight of 698.82 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide
• PubChem CID: 142221355
• Molecular Formula: C35H50N6O9
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.36
• IUPAC Name: N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide
• SMILES: CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C35H50N6O9/c1-5-6-7-12-29(43)37-25(19-23-13-15-24(42)16-14-23)31(45)38-26-20-50-35(49)28-11-9-18-41(28)32(46)21(2)36-30(44)22(3)39(4)34(48)27-10-8-17-40(27)33(26)47/h13-16,21-22,25-28,42H,5-12,17-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t21-,22-,25?,26-,27-,28-/m0/s1
• InChIKey: AWPHOXMYYYDSJU-IDSLQFDLSA-N
• XLogP: 0.38
• TPSA: 194.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide?

The IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide (CID 142221355) is N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide.

What is the SMILES notation for N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide?

The canonical SMILES for N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide is CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide?

The InChIKey is AWPHOXMYYYDSJU-IDSLQFDLSA-N. The full InChI is InChI=1S/C35H50N6O9/c1-5-6-7-12-29(43)37-25(19-23-13-15-24(42)16-14-23)31(45)38-26-20-50-35(49)28-11-9-18-41(28)32(46)21(2)36-30(44)22(3)39(4)34(48)27-10-8-17-40(27)33(26)47/h13-16,21-22,25-28,42H,5-12,17-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t21-,22-,25?,26-,27-,28-/m0/s1.

What are the key properties of N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide?

N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide has a molecular weight of 698.82 g/mol, XLogP of 0.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-hydroxyphenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexanamide is sourced from PubChem (CID 142221355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).