N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide

C43H62N6O12 — CID 176756015

About N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide

N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide (PubChem CID 176756015) has the molecular formula C43H62N6O12 and a molecular weight of 855.00 g/mol. Its IUPAC name is N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide
• PubChem CID: 176756015
• Molecular Formula: C43H62N6O12
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.44
• IUPAC Name: N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide
• SMILES: Cc1cc(CN2CCCN(Cc3cc(C)cc(NC(=O)C(CO)CO)c3O)CCCN(Cc3cc(C)cc(NC(=O)C(CO)CO)c3O)CC2)c(O)c(NC(=O)C(O)CO)c1
• InChI: InChI=1S/C43H62N6O12/c1-26-12-29(38(56)34(15-26)44-41(59)32(21-50)22-51)18-47-6-4-8-48(19-30-13-27(2)16-35(39(30)57)45-42(60)33(23-52)24-53)10-11-49(9-5-7-47)20-31-14-28(3)17-36(40(31)58)46-43(61)37(55)25-54/h12-17,32-33,37,50-58H,4-11,18-25H2,1-3H3,(H,44,59)(H,45,60)(H,46,61)
• InChIKey: BDAPPQHZNZZSEG-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 279.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The IUPAC name of N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide (CID 176756015) is N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide.

What is the SMILES notation for N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The canonical SMILES for N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide is Cc1cc(CN2CCCN(Cc3cc(C)cc(NC(=O)C(CO)CO)c3O)CCCN(Cc3cc(C)cc(NC(=O)C(CO)CO)c3O)CC2)c(O)c(NC(=O)C(O)CO)c1.

What is the InChIKey of N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The InChIKey is BDAPPQHZNZZSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N6O12/c1-26-12-29(38(56)34(15-26)44-41(59)32(21-50)22-51)18-47-6-4-8-48(19-30-13-27(2)16-35(39(30)57)45-42(60)33(23-52)24-53)10-11-49(9-5-7-47)20-31-14-28(3)17-36(40(31)58)46-43(61)37(55)25-54/h12-17,32-33,37,50-58H,4-11,18-25H2,1-3H3,(H,44,59)(H,45,60)(H,46,61).

What are the key properties of N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide?

N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide has a molecular weight of 855.00 g/mol, XLogP of 0.70, 17 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide is sourced from PubChem (CID 176756015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).