N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide

C35H37N5O4 — CID 10769748

IUPACN-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C35H37N5O4/c1-22(41)36-26-8-7-9-27(17-26)37-34(44)38-31-32(42)39(21-35-18-23-14-24(19-35)16-25(15-23)20-35)29-12-5-6-13-30(29)40(33(31)43)28-10-3-2-4-11-28/h2-13,17,23-25,31H,14-16,18-21H2,1H3,(H,36,41)(H2,37,38,44)
InChIKeyJATZNFJNGLRAJC-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.06
Rot. Bonds6

About N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide

N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide (PubChem CID 10769748) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide
PubChem CID10769748
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC NameN-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C35H37N5O4/c1-22(41)36-26-8-7-9-27(17-26)37-34(44)38-31-32(42)39(21-35-18-23-14-24(19-35)16-25(15-23)20-35)29-12-5-6-13-30(29)40(33(31)43)28-10-3-2-4-11-28/h2-13,17,23-25,31H,14-16,18-21H2,1H3,(H,36,41)(H2,37,38,44)
InChIKeyJATZNFJNGLRAJC-UHFFFAOYSA-N
XLogP6.06
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide?
The IUPAC name of N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide (CID 10769748) is N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide?
The InChIKey is JATZNFJNGLRAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-22(41)36-26-8-7-9-27(17-26)37-34(44)38-31-32(42)39(21-35-18-23-14-24(19-35)16-25(15-23)20-35)29-12-5-6-13-30(29)40(33(31)43)28-10-3-2-4-11-28/h2-13,17,23-25,31H,14-16,18-21H2,1H3,(H,36,41)(H2,37,38,44).
What are the key properties of N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide?
N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide has a molecular weight of 591.71 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 10769748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).