[(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

C33H39N9O7S — CID 71565554

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-sulfanylpropanoyl)oxy-3-methylbutanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2nc(CNc3ccc(/C(N)=N/OC(=O)C(N)C(C)COC(=O)C(N)CS)cc3)[nH]c2c1)c1ccccn1
InChIInChI=1S/C33H39N9O7S/c1-19(17-48-32(45)23(34)18-50)29(35)33(46)49-41-30(36)20-6-9-22(10-7-20)38-16-26-39-24-11-8-21(15-25(24)40-26)31(44)42(14-12-28(43)47-2)27-5-3-4-13-37-27/h3-11,13,15,19,23,29,38,50H,12,14,16-18,34-35H2,1-2H3,(H2,36,41)(H,39,40)
InChIKeyWMLREIRLVGSDDT-UHFFFAOYSA-N
MW705.80 g/mol
LogP1.71
Rot. Bonds16

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-sulfanylpropanoyl)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-sulfanylpropanoyl)oxy-3-methylbutanoate (PubChem CID 71565554) has the molecular formula C33H39N9O7S and a molecular weight of 705.80 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-sulfanylpropanoyl)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-sulfanylpropanoyl)oxy-3-methylbutanoate
PubChem CID71565554
Molecular FormulaC33H39N9O7S
Molecular Weight705.80 g/mol
Exact Mass705.27
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-sulfanylpropanoyl)oxy-3-methylbutanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2nc(CNc3ccc(/C(N)=N/OC(=O)C(N)C(C)COC(=O)C(N)CS)cc3)[nH]c2c1)c1ccccn1
InChIInChI=1S/C33H39N9O7S/c1-19(17-48-32(45)23(34)18-50)29(35)33(46)49-41-30(36)20-6-9-22(10-7-20)38-16-26-39-24-11-8-21(15-25(24)40-26)31(44)42(14-12-28(43)47-2)27-5-3-4-13-37-27/h3-11,13,15,19,23,29,38,50H,12,14,16-18,34-35H2,1-2H3,(H2,36,41)(H,39,40)
InChIKeyWMLREIRLVGSDDT-UHFFFAOYSA-N
XLogP1.71
TPSA243.23 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 51.71
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'}, {'alert_name': 'thiol_2', '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-sulfanylpropanoyl)oxy-3-methylbutanoate with MolForge

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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-sulfanylpropanoyl)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-sulfanylpropanoyl)oxy-3-methylbutanoate (CID 71565554) 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-sulfanylpropanoyl)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-sulfanylpropanoyl)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-sulfanylpropanoyl)oxy-3-methylbutanoate is COC(=O)CCN(C(=O)c1ccc2nc(CNc3ccc(/C(N)=N/OC(=O)C(N)C(C)COC(=O)C(N)CS)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-sulfanylpropanoyl)oxy-3-methylbutanoate?
The InChIKey is WMLREIRLVGSDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O7S/c1-19(17-48-32(45)23(34)18-50)29(35)33(46)49-41-30(36)20-6-9-22(10-7-20)38-16-26-39-24-11-8-21(15-25(24)40-26)31(44)42(14-12-28(43)47-2)27-5-3-4-13-37-27/h3-11,13,15,19,23,29,38,50H,12,14,16-18,34-35H2,1-2H3,(H2,36,41)(H,39,40).
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-sulfanylpropanoyl)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-sulfanylpropanoyl)oxy-3-methylbutanoate has a molecular weight of 705.80 g/mol, XLogP of 1.71, 16 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-sulfanylpropanoyl)oxy-3-methylbutanoate is sourced from PubChem (CID 71565554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).