N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide

C32H43N5O4 — CID 143677269

IUPACN-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide
SMILESCCCCC(/N=C(\C)N(C)CC(=O)NC(C)(C)C)=C(/C=O)Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C32H43N5O4/c1-8-9-14-29(34-23(2)37(6)20-30(40)35-32(3,4)5)26(21-38)19-24-15-17-25(18-16-24)27-12-10-11-13-28(27)31(33-22-39)36-41-7/h10-13,15-18,21-22H,8-9,14,19-20H2,1-7H3,(H,35,40)(H,33,36,39)/b29-26-,34-23+
InChIKeyGAXNGNGDJROBEC-HDNROZFFSA-N
MW561.73 g/mol
LogP4.86
Rot. Bonds13

About N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide (PubChem CID 143677269) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide
PubChem CID143677269
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC NameN-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide
SMILESCCCCC(/N=C(\C)N(C)CC(=O)NC(C)(C)C)=C(/C=O)Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C32H43N5O4/c1-8-9-14-29(34-23(2)37(6)20-30(40)35-32(3,4)5)26(21-38)19-24-15-17-25(18-16-24)27-12-10-11-13-28(27)31(33-22-39)36-41-7/h10-13,15-18,21-22H,8-9,14,19-20H2,1-7H3,(H,35,40)(H,33,36,39)/b29-26-,34-23+
InChIKeyGAXNGNGDJROBEC-HDNROZFFSA-N
XLogP4.86
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide (CID 143677269) is N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide is CCCCC(/N=C(\C)N(C)CC(=O)NC(C)(C)C)=C(/C=O)Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1.
What is the InChIKey of N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide?
The InChIKey is GAXNGNGDJROBEC-HDNROZFFSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-8-9-14-29(34-23(2)37(6)20-30(40)35-32(3,4)5)26(21-38)19-24-15-17-25(18-16-24)27-12-10-11-13-28(27)31(33-22-39)36-41-7/h10-13,15-18,21-22H,8-9,14,19-20H2,1-7H3,(H,35,40)(H,33,36,39)/b29-26-,34-23+.
What are the key properties of N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide has a molecular weight of 561.73 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[(Z)-2-formyl-1-[4-[2-[(Z)-N-formyl-N'-methoxycarbamimidoyl]phenyl]phenyl]hept-2-en-3-yl]-C-methylcarbonimidoyl]-methylamino]acetamide is sourced from PubChem (CID 143677269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).