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

C51H66N14O13 — CID 131994745

IUPACN-[(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
SMILESCOc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)CNC(=O)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCN
InChIInChI=1S/C51H66N14O13/c1-75-38-14-10-29(22-33(38)46(70)56-21-19-53)62-44(68)27-59-47(71)34-23-30(11-15-39(34)76-2)63-45(69)28-60-48(72)35-25-32(13-17-40(35)77-3)64-50(74)37(8-7-20-57-51(54)55)65-49(73)36-24-31(12-16-41(36)78-4)61-43(67)26-58-42(66)9-5-6-18-52/h10-17,22-25,37H,5-9,18-21,26-28,52-53H2,1-4H3,(H,56,70)(H,58,66)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,69)(H,64,74)(H,65,73)(H4,54,55,57)/t37-/m1/s1
InChIKeyZMEKJQDWQALLFJ-DIPNUNPCSA-N
MW1083.17 g/mol
LogP0.12
Rot. Bonds30

About 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

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 (PubChem CID 131994745) has the molecular formula C51H66N14O13 and a molecular weight of 1083.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID131994745
Molecular FormulaC51H66N14O13
Molecular Weight1083.17 g/mol
Exact Mass1082.49
IUPAC NameN-[(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
SMILESCOc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)CNC(=O)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCN
InChIInChI=1S/C51H66N14O13/c1-75-38-14-10-29(22-33(38)46(70)56-21-19-53)62-44(68)27-59-47(71)34-23-30(11-15-39(34)76-2)63-45(69)28-60-48(72)35-25-32(13-17-40(35)77-3)64-50(74)37(8-7-20-57-51(54)55)65-49(73)36-24-31(12-16-41(36)78-4)61-43(67)26-58-42(66)9-5-6-18-52/h10-17,22-25,37H,5-9,18-21,26-28,52-53H2,1-4H3,(H,56,70)(H,58,66)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,69)(H,64,74)(H,65,73)(H4,54,55,57)/t37-/m1/s1
InChIKeyZMEKJQDWQALLFJ-DIPNUNPCSA-N
XLogP0.12
TPSA415.26 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.17
LogP ≤ 50.12
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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-[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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)CNC(=O)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCN.
What is the InChIKey of 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?
The InChIKey is ZMEKJQDWQALLFJ-DIPNUNPCSA-N. The full InChI is InChI=1S/C51H66N14O13/c1-75-38-14-10-29(22-33(38)46(70)56-21-19-53)62-44(68)27-59-47(71)34-23-30(11-15-39(34)76-2)63-45(69)28-60-48(72)35-25-32(13-17-40(35)77-3)64-50(74)37(8-7-20-57-51(54)55)65-49(73)36-24-31(12-16-41(36)78-4)61-43(67)26-58-42(66)9-5-6-18-52/h10-17,22-25,37H,5-9,18-21,26-28,52-53H2,1-4H3,(H,56,70)(H,58,66)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,69)(H,64,74)(H,65,73)(H4,54,55,57)/t37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1083.17 g/mol, XLogP of 0.12, 30 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131994745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).