4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid

C16H17N3O5 — CID 11941416

IUPAC4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12
InChIInChI=1S/C16H17N3O5/c20-12(5-6-13(21)22)17-11-7-8-19-14(11)15(23)18-10-4-2-1-3-9(10)16(19)24/h1-4,11,14H,5-8H2,(H,17,20)(H,18,23)(H,21,22)/t11-,14-/m0/s1
InChIKeyKDAAQMRIKIZHOW-FZMZJTMJSA-N
MW331.33 g/mol
LogP0.20
Rot. Bonds4

About 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid

4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 11941416) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
PubChem CID11941416
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12
InChIInChI=1S/C16H17N3O5/c20-12(5-6-13(21)22)17-11-7-8-19-14(11)15(23)18-10-4-2-1-3-9(10)16(19)24/h1-4,11,14H,5-8H2,(H,17,20)(H,18,23)(H,21,22)/t11-,14-/m0/s1
InChIKeyKDAAQMRIKIZHOW-FZMZJTMJSA-N
XLogP0.20
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
CID 73148948
4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941533
N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide
CID 11941687
(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941410
N-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid
CID 73148099
1-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 11941467
2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
CID 3778791
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858
N-[6,11-dioxo-2-(2-phenylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]pyrazine-2-carboxamide
CID 73148185
3-[(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)amino]-N-hydroxy-3-oxopropan-1-amine oxide
CID 163133591
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid (CID 11941416) is 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12.
What is the InChIKey of 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is KDAAQMRIKIZHOW-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-12(5-6-13(21)22)17-11-7-8-19-14(11)15(23)18-10-4-2-1-3-9(10)16(19)24/h1-4,11,14H,5-8H2,(H,17,20)(H,18,23)(H,21,22)/t11-,14-/m0/s1.
What are the key properties of 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?
4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 331.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11941416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).