tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate

C32H43ClN6O6 — CID 166918211

IUPACtert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(O)NCCOCCOCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C32H43ClN6O6/c1-20(30(40)34-13-15-43-17-18-44-16-14-35-31(41)45-32(3,4)5)27-29-38-37-21(2)39(29)26-12-11-24(42-6)19-25(26)28(36-27)22-7-9-23(33)10-8-22/h7-12,19-20,27,30,34,40H,13-18H2,1-6H3,(H,35,41)/t20-,27+,30?/m1/s1
InChIKeyHJSITSFAWUJXOC-XHTVWAJZSA-N
MW643.19 g/mol
LogP4.23
Rot. Bonds14

About tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166918211) has the molecular formula C32H43ClN6O6 and a molecular weight of 643.19 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID166918211
Molecular FormulaC32H43ClN6O6
Molecular Weight643.19 g/mol
Exact Mass642.29
IUPAC Nametert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(O)NCCOCCOCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C32H43ClN6O6/c1-20(30(40)34-13-15-43-17-18-44-16-14-35-31(41)45-32(3,4)5)27-29-38-37-21(2)39(29)26-12-11-24(42-6)19-25(26)28(36-27)22-7-9-23(33)10-8-22/h7-12,19-20,27,30,34,40H,13-18H2,1-6H3,(H,35,41)/t20-,27+,30?/m1/s1
InChIKeyHJSITSFAWUJXOC-XHTVWAJZSA-N
XLogP4.23
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.19
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 166918211) is tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(O)NCCOCCOCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is HJSITSFAWUJXOC-XHTVWAJZSA-N. The full InChI is InChI=1S/C32H43ClN6O6/c1-20(30(40)34-13-15-43-17-18-44-16-14-35-31(41)45-32(3,4)5)27-29-38-37-21(2)39(29)26-12-11-24(42-6)19-25(26)28(36-27)22-7-9-23(33)10-8-22/h7-12,19-20,27,30,34,40H,13-18H2,1-6H3,(H,35,41)/t20-,27+,30?/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 643.19 g/mol, XLogP of 4.23, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166918211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).