N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C19H25N3O4 — CID 96544465

IUPACN-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC1(C)C[C@@H](NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CCO1
InChIInChI=1S/C19H25N3O4/c1-19(2)11-12(9-10-26-19)20-16(23)8-7-15-18(25)21-14-6-4-3-5-13(14)17(24)22-15/h3-6,12,15H,7-11H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t12-,15+/m0/s1
InChIKeyPYKWQTVARNTDKH-SWLSCSKDSA-N
MW359.43 g/mol
LogP1.59
Rot. Bonds4

About N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 96544465) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID96544465
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC NameN-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC1(C)C[C@@H](NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CCO1
InChIInChI=1S/C19H25N3O4/c1-19(2)11-12(9-10-26-19)20-16(23)8-7-15-18(25)21-14-6-4-3-5-13(14)17(24)22-15/h3-6,12,15H,7-11H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t12-,15+/m0/s1
InChIKeyPYKWQTVARNTDKH-SWLSCSKDSA-N
XLogP1.59
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 96544465) is N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is CC1(C)C[C@@H](NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CCO1.
What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is PYKWQTVARNTDKH-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2)11-12(9-10-26-19)20-16(23)8-7-15-18(25)21-14-6-4-3-5-13(14)17(24)22-15/h3-6,12,15H,7-11H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t12-,15+/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 359.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyloxan-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 96544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).