N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide

C46H55N7O19 — CID 58782854

About N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide

N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide (PubChem CID 58782854) has the molecular formula C46H55N7O19 and a molecular weight of 1009.98 g/mol. Its IUPAC name is N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

• Compound Name: N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
• PubChem CID: 58782854
• Molecular Formula: C46H55N7O19
• Molecular Weight: 1009.98 g/mol
• Exact Mass: 1009.36
• IUPAC Name: N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
• SMILES: NC(=O)[C@@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)NC(=O)[C@@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)NC(=O)[C@@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)NC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C46H55N7O19/c47-40(66)25(7-1-4-10-48-41(67)21-13-28(54)36(62)29(55)14-21)51-45(71)27(9-3-6-12-50-43(69)23-17-32(58)38(64)33(59)18-23)53-46(72)26(52-44(70)24-19-34(60)39(65)35(61)20-24)8-2-5-11-49-42(68)22-15-30(56)37(63)31(57)16-22/h13-20,25-27,54-65H,1-12H2,(H2,47,66)(H,48,67)(H,49,68)(H,50,69)(H,51,71)(H,52,70)(H,53,72)/t25-,26-,27-/m1/s1
• InChIKey: RIZDDKRBJWEUGP-ZONZVBGPSA-N
• XLogP: 0.51
• TPSA: 460.45 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.98
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide?

The IUPAC name of N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide (CID 58782854) is N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide.

What is the SMILES notation for N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide?

The canonical SMILES for N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide is NC(=O)[C@@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)NC(=O)[C@@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)NC(=O)[C@@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)NC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide?

The InChIKey is RIZDDKRBJWEUGP-ZONZVBGPSA-N. The full InChI is InChI=1S/C46H55N7O19/c47-40(66)25(7-1-4-10-48-41(67)21-13-28(54)36(62)29(55)14-21)51-45(71)27(9-3-6-12-50-43(69)23-17-32(58)38(64)33(59)18-23)53-46(72)26(52-44(70)24-19-34(60)39(65)35(61)20-24)8-2-5-11-49-42(68)22-15-30(56)37(63)31(57)16-22/h13-20,25-27,54-65H,1-12H2,(H2,47,66)(H,48,67)(H,49,68)(H,50,69)(H,51,71)(H,52,70)(H,53,72)/t25-,26-,27-/m1/s1.

What are the key properties of N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide?

N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide has a molecular weight of 1009.98 g/mol, XLogP of 0.51, 25 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 58782854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).