6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide

C20H29N3O4 — CID 16659702

IUPAC6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide
SMILESCC(C)(C)C[C@H]1NC(=O)c2ccccc2N(CCCCCC(=O)NO)C1=O
InChIInChI=1S/C20H29N3O4/c1-20(2,3)13-15-19(26)23(12-8-4-5-11-17(24)22-27)16-10-7-6-9-14(16)18(25)21-15/h6-7,9-10,15,27H,4-5,8,11-13H2,1-3H3,(H,21,25)(H,22,24)/t15-/m1/s1
InChIKeyHIXXQZWAPFTNBN-OAHLLOKOSA-N
MW375.47 g/mol
LogP2.63
Rot. Bonds7

About 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide

6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide (PubChem CID 16659702) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide
PubChem CID16659702
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide
SMILESCC(C)(C)C[C@H]1NC(=O)c2ccccc2N(CCCCCC(=O)NO)C1=O
InChIInChI=1S/C20H29N3O4/c1-20(2,3)13-15-19(26)23(12-8-4-5-11-17(24)22-27)16-10-7-6-9-14(16)18(25)21-15/h6-7,9-10,15,27H,4-5,8,11-13H2,1-3H3,(H,21,25)(H,22,24)/t15-/m1/s1
InChIKeyHIXXQZWAPFTNBN-OAHLLOKOSA-N
XLogP2.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide (CID 16659702) is 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide is CC(C)(C)C[C@H]1NC(=O)c2ccccc2N(CCCCCC(=O)NO)C1=O.
What is the InChIKey of 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide?
The InChIKey is HIXXQZWAPFTNBN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)13-15-19(26)23(12-8-4-5-11-17(24)22-27)16-10-7-6-9-14(16)18(25)21-15/h6-7,9-10,15,27H,4-5,8,11-13H2,1-3H3,(H,21,25)(H,22,24)/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide?
6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide has a molecular weight of 375.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 16659702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).