[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate

C39H43N9O8 — CID 71565555

IUPAC[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2nc(CNc3ccc(/C(N)=N/OC(=O)C(N)C(C)COC(=O)C(N)Cc4ccc(O)cc4)cc3)[nH]c2c1)c1ccccn1
InChIInChI=1S/C39H43N9O8/c1-23(22-55-38(52)29(40)19-24-6-13-28(49)14-7-24)35(41)39(53)56-47-36(42)25-8-11-27(12-9-25)44-21-32-45-30-15-10-26(20-31(30)46-32)37(51)48(18-16-34(50)54-2)33-5-3-4-17-43-33/h3-15,17,20,23,29,35,44,49H,16,18-19,21-22,40-41H2,1-2H3,(H2,42,47)(H,45,46)
InChIKeySXBPIYQFRZCMBS-UHFFFAOYSA-N
MW765.83 g/mol
LogP2.73
Rot. Bonds17

About [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate

[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate (PubChem CID 71565555) has the molecular formula C39H43N9O8 and a molecular weight of 765.83 g/mol. Its IUPAC name is [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate
PubChem CID71565555
Molecular FormulaC39H43N9O8
Molecular Weight765.83 g/mol
Exact Mass765.32
IUPAC Name[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2nc(CNc3ccc(/C(N)=N/OC(=O)C(N)C(C)COC(=O)C(N)Cc4ccc(O)cc4)cc3)[nH]c2c1)c1ccccn1
InChIInChI=1S/C39H43N9O8/c1-23(22-55-38(52)29(40)19-24-6-13-28(49)14-7-24)35(41)39(53)56-47-36(42)25-8-11-27(12-9-25)44-21-32-45-30-15-10-26(20-31(30)46-32)37(51)48(18-16-34(50)54-2)33-5-3-4-17-43-33/h3-15,17,20,23,29,35,44,49H,16,18-19,21-22,40-41H2,1-2H3,(H2,42,47)(H,45,46)
InChIKeySXBPIYQFRZCMBS-UHFFFAOYSA-N
XLogP2.73
TPSA263.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate with MolForge

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Related Compounds

[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-(2-amino-3-sulfanylpropanoyl)oxy-3-methylbutanoate
CID 71565554
ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 143158641
ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 140642212
ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 140642216
methyl 3-[[2-[[4-[(Z)-N'-(2-ethylbutoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 126961444
[(Z)-[amino-[4-[[5-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl 3-methylbutanoate
CID 53361036
methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 15870236
methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71626234
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
1-[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]ethyl 2-amino-3-methylbutanoate
CID 53361096
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 10009387

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate?
The IUPAC name of [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate (CID 71565555) is [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate.
What is the SMILES notation for [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate?
The canonical SMILES for [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate is COC(=O)CCN(C(=O)c1ccc2nc(CNc3ccc(/C(N)=N/OC(=O)C(N)C(C)COC(=O)C(N)Cc4ccc(O)cc4)cc3)[nH]c2c1)c1ccccn1.
What is the InChIKey of [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate?
The InChIKey is SXBPIYQFRZCMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N9O8/c1-23(22-55-38(52)29(40)19-24-6-13-28(49)14-7-24)35(41)39(53)56-47-36(42)25-8-11-27(12-9-25)44-21-32-45-30-15-10-26(20-31(30)46-32)37(51)48(18-16-34(50)54-2)33-5-3-4-17-43-33/h3-15,17,20,23,29,35,44,49H,16,18-19,21-22,40-41H2,1-2H3,(H2,42,47)(H,45,46).
What are the key properties of [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate?
[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate has a molecular weight of 765.83 g/mol, XLogP of 2.73, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-methylbutanoate is sourced from PubChem (CID 71565555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).