N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide

C23H24N6O7 — CID 59961036

IUPACN-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cnccn2)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C23H24N6O7/c1-14(32)8-15(12-30)26-20(33)11-29-19-5-3-2-4-18(19)28(21(34)13-31)10-17(23(29)36)27-22(35)16-9-24-6-7-25-16/h2-7,9,12,15,17,31H,8,10-11,13H2,1H3,(H,26,33)(H,27,35)/t15-,17-/m0/s1
InChIKeyXRBPVGLXMVFTMV-RDJZCZTQSA-N
MW496.48 g/mol
LogP-1.39
Rot. Bonds9

About N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide

N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide (PubChem CID 59961036) has the molecular formula C23H24N6O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide
PubChem CID59961036
Molecular FormulaC23H24N6O7
Molecular Weight496.48 g/mol
Exact Mass496.17
IUPAC NameN-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cnccn2)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C23H24N6O7/c1-14(32)8-15(12-30)26-20(33)11-29-19-5-3-2-4-18(19)28(21(34)13-31)10-17(23(29)36)27-22(35)16-9-24-6-7-25-16/h2-7,9,12,15,17,31H,8,10-11,13H2,1H3,(H,26,33)(H,27,35)/t15-,17-/m0/s1
InChIKeyXRBPVGLXMVFTMV-RDJZCZTQSA-N
XLogP-1.39
TPSA178.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide (CID 59961036) is N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cnccn2)CN(C(=O)CO)c2ccccc21.
What is the InChIKey of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide?
The InChIKey is XRBPVGLXMVFTMV-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H24N6O7/c1-14(32)8-15(12-30)26-20(33)11-29-19-5-3-2-4-18(19)28(21(34)13-31)10-17(23(29)36)27-22(35)16-9-24-6-7-25-16/h2-7,9,12,15,17,31H,8,10-11,13H2,1H3,(H,26,33)(H,27,35)/t15-,17-/m0/s1.
What are the key properties of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide?
N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide has a molecular weight of 496.48 g/mol, XLogP of -1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 59961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).