(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

C28H43N3O10 — CID 59054800

IUPAC(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCOC(=O)C[C@H]1Nc2ccc(C(=O)O)cc2CN(CCCOCCOCCOCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C28H43N3O10/c1-28(2,3)41-27(36)29-9-5-11-38-13-15-40-16-14-39-12-6-10-31-19-21-17-20(26(34)35)7-8-22(21)30-23(25(31)33)18-24(32)37-4/h7-8,17,23,30H,5-6,9-16,18-19H2,1-4H3,(H,29,36)(H,34,35)/t23-/m1/s1
InChIKeyWOQCQCCSMRWVSO-HSZRJFAPSA-N
MW581.66 g/mol
LogP2.43
Rot. Bonds17

About (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (PubChem CID 59054800) has the molecular formula C28H43N3O10 and a molecular weight of 581.66 g/mol. Its IUPAC name is (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
PubChem CID59054800
Molecular FormulaC28H43N3O10
Molecular Weight581.66 g/mol
Exact Mass581.29
IUPAC Name(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCOC(=O)C[C@H]1Nc2ccc(C(=O)O)cc2CN(CCCOCCOCCOCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C28H43N3O10/c1-28(2,3)41-27(36)29-9-5-11-38-13-15-40-16-14-39-12-6-10-31-19-21-17-20(26(34)35)7-8-22(21)30-23(25(31)33)18-24(32)37-4/h7-8,17,23,30H,5-6,9-16,18-19H2,1-4H3,(H,29,36)(H,34,35)/t23-/m1/s1
InChIKeyWOQCQCCSMRWVSO-HSZRJFAPSA-N
XLogP2.43
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The IUPAC name of (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (CID 59054800) is (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The canonical SMILES for (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is COC(=O)C[C@H]1Nc2ccc(C(=O)O)cc2CN(CCCOCCOCCOCCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The InChIKey is WOQCQCCSMRWVSO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H43N3O10/c1-28(2,3)41-27(36)29-9-5-11-38-13-15-40-16-14-39-12-6-10-31-19-21-17-20(26(34)35)7-8-22(21)30-23(25(31)33)18-24(32)37-4/h7-8,17,23,30H,5-6,9-16,18-19H2,1-4H3,(H,29,36)(H,34,35)/t23-/m1/s1.
What are the key properties of (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid has a molecular weight of 581.66 g/mol, XLogP of 2.43, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 59054800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).