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

C41H53N7O16 — CID 58782850

IUPACN-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
SMILESCC(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(N)=O
InChIInChI=1S/C41H53N7O16/c1-20(49)46-25(9-3-6-12-44-38(61)22-16-29(52)34(57)30(53)17-22)40(63)48-26(10-4-7-13-45-39(62)23-18-31(54)35(58)32(55)19-23)41(64)47-24(36(42)59)8-2-5-11-43-37(60)21-14-27(50)33(56)28(51)15-21/h14-19,24-26,50-58H,2-13H2,1H3,(H2,42,59)(H,43,60)(H,44,61)(H,45,62)(H,46,49)(H,47,64)(H,48,63)/t24-,25-,26-/m1/s1
InChIKeyGJUOWADOQXEHIW-TWJOJJKGSA-N
MW899.91 g/mol
LogP0.10
Rot. Bonds24

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

N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide (PubChem CID 58782850) has the molecular formula C41H53N7O16 and a molecular weight of 899.91 g/mol. Its IUPAC name is N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
PubChem CID58782850
Molecular FormulaC41H53N7O16
Molecular Weight899.91 g/mol
Exact Mass899.35
IUPAC NameN-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
SMILESCC(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(N)=O
InChIInChI=1S/C41H53N7O16/c1-20(49)46-25(9-3-6-12-44-38(61)22-16-29(52)34(57)30(53)17-22)40(63)48-26(10-4-7-13-45-39(62)23-18-31(54)35(58)32(55)19-23)41(64)47-24(36(42)59)8-2-5-11-43-37(60)21-14-27(50)33(56)28(51)15-21/h14-19,24-26,50-58H,2-13H2,1H3,(H2,42,59)(H,43,60)(H,44,61)(H,45,62)(H,46,49)(H,47,64)(H,48,63)/t24-,25-,26-/m1/s1
InChIKeyGJUOWADOQXEHIW-TWJOJJKGSA-N
XLogP0.10
TPSA399.76 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.91
LogP ≤ 50.10
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

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'}

Analyze N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide with MolForge

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Related Compounds

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
N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
CID 102205079
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride
CID 134157962
N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
CID 170376685
3-[[5-acetamido-6-[[1-[[6-amino-1-[[1-[[1-carboxy-5-[(3-carboxy-2-hydroxybenzoyl)amino]pentyl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-hydroxybenzoic acid
CID 166718392
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
CID 138591141
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
CID 15957861
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
CID 67121678

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide (CID 58782850) is N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide is CC(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@H](CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(N)=O.
What is the InChIKey of N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide?
The InChIKey is GJUOWADOQXEHIW-TWJOJJKGSA-N. The full InChI is InChI=1S/C41H53N7O16/c1-20(49)46-25(9-3-6-12-44-38(61)22-16-29(52)34(57)30(53)17-22)40(63)48-26(10-4-7-13-45-39(62)23-18-31(54)35(58)32(55)19-23)41(64)47-24(36(42)59)8-2-5-11-43-37(60)21-14-27(50)33(56)28(51)15-21/h14-19,24-26,50-58H,2-13H2,1H3,(H2,42,59)(H,43,60)(H,44,61)(H,45,62)(H,46,49)(H,47,64)(H,48,63)/t24-,25-,26-/m1/s1.
What are the key properties of N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide?
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide has a molecular weight of 899.91 g/mol, XLogP of 0.10, 24 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 58782850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).