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]-3-hydroxypyridine-2-carboxamide

C24H25N5O8 — CID 59960878

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]-3-hydroxypyridine-2-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ncccc2O)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C24H25N5O8/c1-14(32)9-15(12-30)26-20(34)11-29-18-6-3-2-5-17(18)28(21(35)13-31)10-16(24(29)37)27-23(36)22-19(33)7-4-8-25-22/h2-8,12,15-16,31,33H,9-11,13H2,1H3,(H,26,34)(H,27,36)/t15-,16-/m0/s1
InChIKeyMIRWPAWZMQYCQN-HOTGVXAUSA-N
MW511.49 g/mol
LogP-1.08
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]-3-hydroxypyridine-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]-3-hydroxypyridine-2-carboxamide (PubChem CID 59960878) has the molecular formula C24H25N5O8 and a molecular weight of 511.49 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]-3-hydroxypyridine-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]-3-hydroxypyridine-2-carboxamide
PubChem CID59960878
Molecular FormulaC24H25N5O8
Molecular Weight511.49 g/mol
Exact Mass511.17
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]-3-hydroxypyridine-2-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ncccc2O)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C24H25N5O8/c1-14(32)9-15(12-30)26-20(34)11-29-18-6-3-2-5-17(18)28(21(35)13-31)10-16(24(29)37)27-23(36)22-19(33)7-4-8-25-22/h2-8,12,15-16,31,33H,9-11,13H2,1H3,(H,26,34)(H,27,36)/t15-,16-/m0/s1
InChIKeyMIRWPAWZMQYCQN-HOTGVXAUSA-N
XLogP-1.08
TPSA186.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-3-hydroxypyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-hydroxypyridine-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]-3-hydroxypyridine-2-carboxamide (CID 59960878) 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]-3-hydroxypyridine-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]-3-hydroxypyridine-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]-3-hydroxypyridine-2-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ncccc2O)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]-3-hydroxypyridine-2-carboxamide?
The InChIKey is MIRWPAWZMQYCQN-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H25N5O8/c1-14(32)9-15(12-30)26-20(34)11-29-18-6-3-2-5-17(18)28(21(35)13-31)10-16(24(29)37)27-23(36)22-19(33)7-4-8-25-22/h2-8,12,15-16,31,33H,9-11,13H2,1H3,(H,26,34)(H,27,36)/t15-,16-/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]-3-hydroxypyridine-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]-3-hydroxypyridine-2-carboxamide has a molecular weight of 511.49 g/mol, XLogP of -1.08, 9 rotatable bonds, 4 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]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 59960878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).