(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide

C38H50N8O5 — CID 91324274

IUPAC(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
SMILESCCCC(NC(=O)C(CC(C)C)NC)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1
InChIInChI=1S/C38H50N8O5/c1-6-16-29(42-35(48)30(39-4)23-25(2)3)34(37(50)41-24-31(47)43-33(36(49)40-5)28-21-14-9-15-22-28)45-46-38(51)44-32(26-17-10-7-11-18-26)27-19-12-8-13-20-27/h7-15,17-22,25,29-30,32-33,39H,6,16,23-24H2,1-5H3,(H,40,49)(H,41,50)(H,42,48)(H,43,47)(H2,44,46,51)/b45-34-
InChIKeyNFXWUIVVQDHZGD-MBLPBCRHSA-N
MW698.87 g/mol
LogP3.07
Rot. Bonds18

About (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide

(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide (PubChem CID 91324274) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
PubChem CID91324274
Molecular FormulaC38H50N8O5
Molecular Weight698.87 g/mol
Exact Mass698.39
IUPAC Name(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
SMILESCCCC(NC(=O)C(CC(C)C)NC)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1
InChIInChI=1S/C38H50N8O5/c1-6-16-29(42-35(48)30(39-4)23-25(2)3)34(37(50)41-24-31(47)43-33(36(49)40-5)28-21-14-9-15-22-28)45-46-38(51)44-32(26-17-10-7-11-18-26)27-19-12-8-13-20-27/h7-15,17-22,25,29-30,32-33,39H,6,16,23-24H2,1-5H3,(H,40,49)(H,41,50)(H,42,48)(H,43,47)(H2,44,46,51)/b45-34-
InChIKeyNFXWUIVVQDHZGD-MBLPBCRHSA-N
XLogP3.07
TPSA181.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 53.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide?
The IUPAC name of (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide (CID 91324274) is (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide.
What is the SMILES notation for (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide?
The canonical SMILES for (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide is CCCC(NC(=O)C(CC(C)C)NC)/C(=N/NC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1.
What is the InChIKey of (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide?
The InChIKey is NFXWUIVVQDHZGD-MBLPBCRHSA-N. The full InChI is InChI=1S/C38H50N8O5/c1-6-16-29(42-35(48)30(39-4)23-25(2)3)34(37(50)41-24-31(47)43-33(36(49)40-5)28-21-14-9-15-22-28)45-46-38(51)44-32(26-17-10-7-11-18-26)27-19-12-8-13-20-27/h7-15,17-22,25,29-30,32-33,39H,6,16,23-24H2,1-5H3,(H,40,49)(H,41,50)(H,42,48)(H,43,47)(H2,44,46,51)/b45-34-.
What are the key properties of (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide?
(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide has a molecular weight of 698.87 g/mol, XLogP of 3.07, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 91324274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).