methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate

C65H85N13O15 — CID 123880897

IUPACmethyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(CCCCN)C(=O)Nc2ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc3ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc4ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc5ccc(OC)c(C(N)=O)c5)c4)c3)c2)c1
InChIInChI=1S/C65H85N13O15/c1-89-52-25-21-40(34-44(52)56(70)79)71-62(85)49(18-7-11-30-67)76-58(81)46-36-42(23-27-54(46)91-3)73-64(87)51(20-9-13-32-69)78-60(83)47-37-43(24-28-55(47)92-4)74-63(86)50(19-8-12-31-68)77-59(82)45-35-41(22-26-53(45)90-2)72-61(84)48(17-6-10-29-66)75-57(80)38-15-14-16-39(33-38)65(88)93-5/h14-16,21-28,33-37,48-51H,6-13,17-20,29-32,66-69H2,1-5H3,(H2,70,79)(H,71,85)(H,72,84)(H,73,87)(H,74,86)(H,75,80)(H,76,81)(H,77,82)(H,78,83)
InChIKeyWYNWKBZPDYSUTM-UHFFFAOYSA-N
MW1288.47 g/mol
LogP4.07
Rot. Bonds38

About methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate

methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate (PubChem CID 123880897) has the molecular formula C65H85N13O15 and a molecular weight of 1288.47 g/mol. Its IUPAC name is methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate
PubChem CID123880897
Molecular FormulaC65H85N13O15
Molecular Weight1288.47 g/mol
Exact Mass1287.63
IUPAC Namemethyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(CCCCN)C(=O)Nc2ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc3ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc4ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc5ccc(OC)c(C(N)=O)c5)c4)c3)c2)c1
InChIInChI=1S/C65H85N13O15/c1-89-52-25-21-40(34-44(52)56(70)79)71-62(85)49(18-7-11-30-67)76-58(81)46-36-42(23-27-54(46)91-3)73-64(87)51(20-9-13-32-69)78-60(83)47-37-43(24-28-55(47)92-4)74-63(86)50(19-8-12-31-68)77-59(82)45-35-41(22-26-53(45)90-2)72-61(84)48(17-6-10-29-66)75-57(80)38-15-14-16-39(33-38)65(88)93-5/h14-16,21-28,33-37,48-51H,6-13,17-20,29-32,66-69H2,1-5H3,(H2,70,79)(H,71,85)(H,72,84)(H,73,87)(H,74,86)(H,75,80)(H,76,81)(H,77,82)(H,78,83)
InChIKeyWYNWKBZPDYSUTM-UHFFFAOYSA-N
XLogP4.07
TPSA443.19 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.47
LogP ≤ 54.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide
CID 123971965
N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
CID 134323178
4-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 88928924
5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
CID 131994749
5-[[(2S)-6-amino-2-[[5-[[6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylsulfanylbenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzamide
CID 134323028
N-[(2S)-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 58359574
2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
CID 76733399
2-[2-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-7-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-[[(2S)-2,6-diaminohexanoyl]amino]phenoxy]acetic acid
CID 130309980
N-[(2S)-1-[3-[[(2S)-7-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 134323172
N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 122591473
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 139502454
N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 58359541

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate (CID 123880897) is methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(CCCCN)C(=O)Nc2ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc3ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc4ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc5ccc(OC)c(C(N)=O)c5)c4)c3)c2)c1.
What is the InChIKey of methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate?
The InChIKey is WYNWKBZPDYSUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H85N13O15/c1-89-52-25-21-40(34-44(52)56(70)79)71-62(85)49(18-7-11-30-67)76-58(81)46-36-42(23-27-54(46)91-3)73-64(87)51(20-9-13-32-69)78-60(83)47-37-43(24-28-55(47)92-4)74-63(86)50(19-8-12-31-68)77-59(82)45-35-41(22-26-53(45)90-2)72-61(84)48(17-6-10-29-66)75-57(80)38-15-14-16-39(33-38)65(88)93-5/h14-16,21-28,33-37,48-51H,6-13,17-20,29-32,66-69H2,1-5H3,(H2,70,79)(H,71,85)(H,72,84)(H,73,87)(H,74,86)(H,75,80)(H,76,81)(H,77,82)(H,78,83).
What are the key properties of methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate?
methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate has a molecular weight of 1288.47 g/mol, XLogP of 4.07, 38 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 123880897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).