3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid

C55H74N16O14 — CID 123411212

IUPAC3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)C(CCCNCN)NC(=O)c4cc(NC(C)=O)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCC(=O)O
InChIInChI=1S/C55H74N16O14/c1-30(72)65-31-12-16-43(83-3)36(25-31)48(76)69-39(9-6-21-61-29-56)51(79)67-33-14-18-44(84-4)37(27-33)50(78)71-41(11-8-23-64-55(59)60)53(81)68-34-15-19-45(85-5)38(28-34)49(77)70-40(10-7-22-63-54(57)58)52(80)66-32-13-17-42(82-2)35(26-32)47(75)62-24-20-46(73)74/h12-19,25-28,39-41,61H,6-11,20-24,29,56H2,1-5H3,(H,62,75)(H,65,72)(H,66,80)(H,67,79)(H,68,81)(H,69,76)(H,70,77)(H,71,78)(H,73,74)(H4,57,58,63)(H4,59,60,64)
InChIKeyJNTFYEGAMMTRKV-UHFFFAOYSA-N
MW1183.29 g/mol
LogP0.49
Rot. Bonds34

About 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid

3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid (PubChem CID 123411212) has the molecular formula C55H74N16O14 and a molecular weight of 1183.29 g/mol. Its IUPAC name is 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
PubChem CID123411212
Molecular FormulaC55H74N16O14
Molecular Weight1183.29 g/mol
Exact Mass1182.56
IUPAC Name3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)C(CCCNCN)NC(=O)c4cc(NC(C)=O)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCC(=O)O
InChIInChI=1S/C55H74N16O14/c1-30(72)65-31-12-16-43(83-3)36(25-31)48(76)69-39(9-6-21-61-29-56)51(79)67-33-14-18-44(84-4)37(27-33)50(78)71-41(11-8-23-64-55(59)60)53(81)68-34-15-19-45(85-5)38(28-34)49(77)70-40(10-7-22-63-54(57)58)52(80)66-32-13-17-42(82-2)35(26-32)47(75)62-24-20-46(73)74/h12-19,25-28,39-41,61H,6-11,20-24,29,56H2,1-5H3,(H,62,75)(H,65,72)(H,66,80)(H,67,79)(H,68,81)(H,69,76)(H,70,77)(H,71,78)(H,73,74)(H4,57,58,63)(H4,59,60,64)
InChIKeyJNTFYEGAMMTRKV-UHFFFAOYSA-N
XLogP0.49
TPSA473.87 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.29
LogP ≤ 50.49
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[(2R)-1-[3-[[2-[3-[[2-[3-(2-aminoethylcarbamoyl)-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[2-(5-aminopentanoylamino)acetyl]amino]-2-methoxybenzamide
CID 131994745
5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
CID 123431985
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-(carbamoylamino)-1-oxopentan-2-yl]-5-(5-aminopentanoylamino)-2-methoxybenzamide
CID 53339927
N-[5-(diaminomethylideneamino)-1-[3-[5-(diaminomethylideneamino)pentan-2-ylcarbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
CID 131994775
N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
CID 131994770
5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzamide
CID 53339258
5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
CID 123291343
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
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
5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-ethoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methoxybenzamide
CID 89215313
3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide
CID 89215303
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid (CID 123411212) is 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid is COc1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)C(CCCNCN)NC(=O)c4cc(NC(C)=O)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid?
The InChIKey is JNTFYEGAMMTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N16O14/c1-30(72)65-31-12-16-43(83-3)36(25-31)48(76)69-39(9-6-21-61-29-56)51(79)67-33-14-18-44(84-4)37(27-33)50(78)71-41(11-8-23-64-55(59)60)53(81)68-34-15-19-45(85-5)38(28-34)49(77)70-40(10-7-22-63-54(57)58)52(80)66-32-13-17-42(82-2)35(26-32)47(75)62-24-20-46(73)74/h12-19,25-28,39-41,61H,6-11,20-24,29,56H2,1-5H3,(H,62,75)(H,65,72)(H,66,80)(H,67,79)(H,68,81)(H,69,76)(H,70,77)(H,71,78)(H,73,74)(H4,57,58,63)(H4,59,60,64).
What are the key properties of 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid?
3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid has a molecular weight of 1183.29 g/mol, XLogP of 0.49, 34 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-[[5-[[2-[[5-[[2-[(5-acetamido-2-methoxybenzoyl)amino]-5-(aminomethylamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 123411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).