2-chloro-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]-6-methoxypyridine-4-carboxamide

C25H26ClN5O8 — CID 59960939

IUPAC2-chloro-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]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)cc(Cl)n1
InChIInChI=1S/C25H26ClN5O8/c1-14(34)7-16(12-32)27-21(35)11-31-19-6-4-3-5-18(19)30(23(36)13-33)10-17(25(31)38)28-24(37)15-8-20(26)29-22(9-15)39-2/h3-6,8-9,12,16-17,33H,7,10-11,13H2,1-2H3,(H,27,35)(H,28,37)/t16-,17-/m0/s1
InChIKeyQLINPCOULLSYOB-IRXDYDNUSA-N
MW559.96 g/mol
LogP-0.12
Rot. Bonds10

About 2-chloro-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]-6-methoxypyridine-4-carboxamide

2-chloro-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]-6-methoxypyridine-4-carboxamide (PubChem CID 59960939) has the molecular formula C25H26ClN5O8 and a molecular weight of 559.96 g/mol. Its IUPAC name is 2-chloro-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]-6-methoxypyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-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]-6-methoxypyridine-4-carboxamide
PubChem CID59960939
Molecular FormulaC25H26ClN5O8
Molecular Weight559.96 g/mol
Exact Mass559.15
IUPAC Name2-chloro-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]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)cc(Cl)n1
InChIInChI=1S/C25H26ClN5O8/c1-14(34)7-16(12-32)27-21(35)11-31-19-6-4-3-5-18(19)30(23(36)13-33)10-17(25(31)38)28-24(37)15-8-20(26)29-22(9-15)39-2/h3-6,8-9,12,16-17,33H,7,10-11,13H2,1-2H3,(H,27,35)(H,28,37)/t16-,17-/m0/s1
InChIKeyQLINPCOULLSYOB-IRXDYDNUSA-N
XLogP-0.12
TPSA175.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.96
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-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]-6-methoxypyridine-4-carboxamide?
The IUPAC name of 2-chloro-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]-6-methoxypyridine-4-carboxamide (CID 59960939) is 2-chloro-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]-6-methoxypyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-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]-6-methoxypyridine-4-carboxamide?
The canonical SMILES for 2-chloro-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]-6-methoxypyridine-4-carboxamide is COc1cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)cc(Cl)n1.
What is the InChIKey of 2-chloro-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]-6-methoxypyridine-4-carboxamide?
The InChIKey is QLINPCOULLSYOB-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26ClN5O8/c1-14(34)7-16(12-32)27-21(35)11-31-19-6-4-3-5-18(19)30(23(36)13-33)10-17(25(31)38)28-24(37)15-8-20(26)29-22(9-15)39-2/h3-6,8-9,12,16-17,33H,7,10-11,13H2,1-2H3,(H,27,35)(H,28,37)/t16-,17-/m0/s1.
What are the key properties of 2-chloro-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]-6-methoxypyridine-4-carboxamide?
2-chloro-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]-6-methoxypyridine-4-carboxamide has a molecular weight of 559.96 g/mol, XLogP of -0.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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]-6-methoxypyridine-4-carboxamide is sourced from PubChem (CID 59960939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).