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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide

C25H28N6O9 — CID 58356993

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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide
SMILESCOc1nc(CO)cnc1C(=O)N[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O
InChIInChI=1S/C25H28N6O9/c1-14(35)7-15(11-32)27-20(36)10-31-19-6-4-3-5-18(19)30(21(37)13-34)9-17(25(31)39)29-23(38)22-24(40-2)28-16(12-33)8-26-22/h3-6,8,11,15,17,33-34H,7,9-10,12-13H2,1-2H3,(H,27,36)(H,29,38)/t15-,17-/m0/s1
InChIKeyYAHFSPHCRLTORA-RDJZCZTQSA-N
MW556.53 g/mol
LogP-1.89
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]-5-(hydroxymethyl)-3-methoxypyrazine-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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide (PubChem CID 58356993) 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]-5-(hydroxymethyl)-3-methoxypyrazine-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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide
PubChem CID58356993
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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide
SMILESCOc1nc(CO)cnc1C(=O)N[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O
InChIInChI=1S/C25H28N6O9/c1-14(35)7-15(11-32)27-20(36)10-31-19-6-4-3-5-18(19)30(21(37)13-34)9-17(25(31)39)29-23(38)22-24(40-2)28-16(12-33)8-26-22/h3-6,8,11,15,17,33-34H,7,9-10,12-13H2,1-2H3,(H,27,36)(H,29,38)/t15-,17-/m0/s1
InChIKeyYAHFSPHCRLTORA-RDJZCZTQSA-N
XLogP-1.89
TPSA208.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
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]-5-(hydroxymethyl)-3-methoxypyrazine-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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide (CID 58356993) 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]-5-(hydroxymethyl)-3-methoxypyrazine-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]-5-(hydroxymethyl)-3-methoxypyrazine-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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide is COc1nc(CO)cnc1C(=O)N[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O.
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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide?
The InChIKey is YAHFSPHCRLTORA-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H28N6O9/c1-14(35)7-15(11-32)27-20(36)10-31-19-6-4-3-5-18(19)30(21(37)13-34)9-17(25(31)39)29-23(38)22-24(40-2)28-16(12-33)8-26-22/h3-6,8,11,15,17,33-34H,7,9-10,12-13H2,1-2H3,(H,27,36)(H,29,38)/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]-5-(hydroxymethyl)-3-methoxypyrazine-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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide has a molecular weight of 556.53 g/mol, XLogP of -1.89, 11 rotatable bonds, 4 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]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 58356993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).