N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide

C20H25N3O3S2 — CID 99871028

IUPACN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2
InChIInChI=1S/C20H25N3O3S2/c24-18(6-2-1-4-14-9-11-27-28-14)21-13-7-8-16-15(12-13)20(26)23-10-3-5-17(23)19(25)22-16/h7-8,12,14,17H,1-6,9-11H2,(H,21,24)(H,22,25)/t14-,17+/m0/s1
InChIKeyFJYNDFKPTXAGDQ-WMLDXEAASA-N
MW419.57 g/mol
LogP3.90
Rot. Bonds6

About N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide

N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide (PubChem CID 99871028) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
PubChem CID99871028
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2
InChIInChI=1S/C20H25N3O3S2/c24-18(6-2-1-4-14-9-11-27-28-14)21-13-7-8-16-15(12-13)20(26)23-10-3-5-17(23)19(25)22-16/h7-8,12,14,17H,1-6,9-11H2,(H,21,24)(H,22,25)/t14-,17+/m0/s1
InChIKeyFJYNDFKPTXAGDQ-WMLDXEAASA-N
XLogP3.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide (CID 99871028) is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide is O=C(CCCC[C@H]1CCSS1)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2.
What is the InChIKey of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The InChIKey is FJYNDFKPTXAGDQ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H25N3O3S2/c24-18(6-2-1-4-14-9-11-27-28-14)21-13-7-8-16-15(12-13)20(26)23-10-3-5-17(23)19(25)22-16/h7-8,12,14,17H,1-6,9-11H2,(H,21,24)(H,22,25)/t14-,17+/m0/s1.
What are the key properties of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide?
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide has a molecular weight of 419.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 99871028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).