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]-3,5-dimethoxypyrazine-2-carboxamide

C25H28N6O9 — CID 59961005

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]-3,5-dimethoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)c(OC)n1
InChIInChI=1S/C25H28N6O9/c1-14(34)8-15(12-32)27-19(35)11-31-18-7-5-4-6-17(18)30(21(36)13-33)10-16(25(31)38)28-23(37)22-24(40-3)29-20(39-2)9-26-22/h4-7,9,12,15-16,33H,8,10-11,13H2,1-3H3,(H,27,35)(H,28,37)/t15-,16-/m0/s1
InChIKeyHRBZSUWWHGJWPX-HOTGVXAUSA-N
MW556.53 g/mol
LogP-1.37
Rot. Bonds11

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]-3,5-dimethoxypyrazine-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]-3,5-dimethoxypyrazine-2-carboxamide (PubChem CID 59961005) has the molecular formula C25H28N6O9 and a molecular weight of 556.53 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]-3,5-dimethoxypyrazine-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]-3,5-dimethoxypyrazine-2-carboxamide
PubChem CID59961005
Molecular FormulaC25H28N6O9
Molecular Weight556.53 g/mol
Exact Mass556.19
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]-3,5-dimethoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)c(OC)n1
InChIInChI=1S/C25H28N6O9/c1-14(34)8-15(12-32)27-19(35)11-31-18-7-5-4-6-17(18)30(21(36)13-33)10-16(25(31)38)28-23(37)22-24(40-3)29-20(39-2)9-26-22/h4-7,9,12,15-16,33H,8,10-11,13H2,1-3H3,(H,27,35)(H,28,37)/t15-,16-/m0/s1
InChIKeyHRBZSUWWHGJWPX-HOTGVXAUSA-N
XLogP-1.37
TPSA197.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-3,5-dimethoxypyrazine-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]-3,5-dimethoxypyrazine-2-carboxamide (CID 59961005) 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]-3,5-dimethoxypyrazine-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]-3,5-dimethoxypyrazine-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]-3,5-dimethoxypyrazine-2-carboxamide is COc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)c(OC)n1.
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]-3,5-dimethoxypyrazine-2-carboxamide?
The InChIKey is HRBZSUWWHGJWPX-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H28N6O9/c1-14(34)8-15(12-32)27-19(35)11-31-18-7-5-4-6-17(18)30(21(36)13-33)10-16(25(31)38)28-23(37)22-24(40-3)29-20(39-2)9-26-22/h4-7,9,12,15-16,33H,8,10-11,13H2,1-3H3,(H,27,35)(H,28,37)/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]-3,5-dimethoxypyrazine-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]-3,5-dimethoxypyrazine-2-carboxamide has a molecular weight of 556.53 g/mol, XLogP of -1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3,5-dimethoxypyrazine-2-carboxamide is sourced from PubChem (CID 59961005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).