2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate

C40H45N5O6 — CID 10604664

IUPAC2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
SMILESO=C(Nc1cccc(C(=O)OCCN2CCOCC2)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C40H45N5O6/c46-36-35(42-39(49)41-31-8-6-7-30(22-31)38(48)51-18-15-43-13-16-50-17-14-43)37(47)45(32-9-2-1-3-10-32)34-12-5-4-11-33(34)44(36)26-40-23-27-19-28(24-40)21-29(20-27)25-40/h1-12,22,27-29,35H,13-21,23-26H2,(H2,41,42,49)
InChIKeyNGIBOVXEDJQVQE-UHFFFAOYSA-N
MW691.83 g/mol
LogP5.59
Rot. Bonds9

About 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate

2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (PubChem CID 10604664) has the molecular formula C40H45N5O6 and a molecular weight of 691.83 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
PubChem CID10604664
Molecular FormulaC40H45N5O6
Molecular Weight691.83 g/mol
Exact Mass691.34
IUPAC Name2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
SMILESO=C(Nc1cccc(C(=O)OCCN2CCOCC2)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C40H45N5O6/c46-36-35(42-39(49)41-31-8-6-7-30(22-31)38(48)51-18-15-43-13-16-50-17-14-43)37(47)45(32-9-2-1-3-10-32)34-12-5-4-11-33(34)44(36)26-40-23-27-19-28(24-40)21-29(20-27)25-40/h1-12,22,27-29,35H,13-21,23-26H2,(H2,41,42,49)
InChIKeyNGIBOVXEDJQVQE-UHFFFAOYSA-N
XLogP5.59
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (CID 10604664) is 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is O=C(Nc1cccc(C(=O)OCCN2CCOCC2)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The InChIKey is NGIBOVXEDJQVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O6/c46-36-35(42-39(49)41-31-8-6-7-30(22-31)38(48)51-18-15-43-13-16-50-17-14-43)37(47)45(32-9-2-1-3-10-32)34-12-5-4-11-33(34)44(36)26-40-23-27-19-28(24-40)21-29(20-27)25-40/h1-12,22,27-29,35H,13-21,23-26H2,(H2,41,42,49).
What are the key properties of 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate has a molecular weight of 691.83 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 10604664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).