benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C30H31N7O3S — CID 126001365

IUPACbenzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(/C=N\NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C30H31N7O3S/c1-19-12-22(20(2)37(19)29-25(14-31)24-10-6-7-11-27(24)41-29)15-34-36-28(38)26(13-23-16-32-18-33-23)35-30(39)40-17-21-8-4-3-5-9-21/h3-5,8-9,12,15-16,18,26H,6-7,10-11,13,17H2,1-2H3,(H,32,33)(H,35,39)(H,36,38)/b34-15-/t26-/m1/s1
InChIKeyZZNOAOGPAGFCOZ-SCYXPBGISA-N
MW569.69 g/mol
LogP4.62
Rot. Bonds9

About benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126001365) has the molecular formula C30H31N7O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126001365
Molecular FormulaC30H31N7O3S
Molecular Weight569.69 g/mol
Exact Mass569.22
IUPAC Namebenzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(/C=N\NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C30H31N7O3S/c1-19-12-22(20(2)37(19)29-25(14-31)24-10-6-7-11-27(24)41-29)15-34-36-28(38)26(13-23-16-32-18-33-23)35-30(39)40-17-21-8-4-3-5-9-21/h3-5,8-9,12,15-16,18,26H,6-7,10-11,13,17H2,1-2H3,(H,32,33)(H,35,39)(H,36,38)/b34-15-/t26-/m1/s1
InChIKeyZZNOAOGPAGFCOZ-SCYXPBGISA-N
XLogP4.62
TPSA137.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 126001365) is benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is Cc1cc(/C=N\NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2.
What is the InChIKey of benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is ZZNOAOGPAGFCOZ-SCYXPBGISA-N. The full InChI is InChI=1S/C30H31N7O3S/c1-19-12-22(20(2)37(19)29-25(14-31)24-10-6-7-11-27(24)41-29)15-34-36-28(38)26(13-23-16-32-18-33-23)35-30(39)40-17-21-8-4-3-5-9-21/h3-5,8-9,12,15-16,18,26H,6-7,10-11,13,17H2,1-2H3,(H,32,33)(H,35,39)(H,36,38)/b34-15-/t26-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 569.69 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126001365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).