tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate

C31H41ClN6O4 — CID 168854440

IUPACtert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)N[C@@H]([C@@H](C)C(=O)NCCCCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C31H41ClN6O4/c1-19(29(39)33-16-8-7-9-17-34-30(40)42-31(3,4)5)26-28-37-36-20(2)38(28)25-15-14-23(41-6)18-24(25)27(35-26)21-10-12-22(32)13-11-21/h10-15,18-19,26-27,35H,7-9,16-17H2,1-6H3,(H,33,39)(H,34,40)/t19-,26+,27?/m1/s1
InChIKeyGJGAXANOBQHADD-SXYYHFOHSA-N
MW597.16 g/mol
LogP5.42
Rot. Bonds10

About tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate

tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate (PubChem CID 168854440) has the molecular formula C31H41ClN6O4 and a molecular weight of 597.16 g/mol. Its IUPAC name is tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate
PubChem CID168854440
Molecular FormulaC31H41ClN6O4
Molecular Weight597.16 g/mol
Exact Mass596.29
IUPAC Nametert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)N[C@@H]([C@@H](C)C(=O)NCCCCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C31H41ClN6O4/c1-19(29(39)33-16-8-7-9-17-34-30(40)42-31(3,4)5)26-28-37-36-20(2)38(28)25-15-14-23(41-6)18-24(25)27(35-26)21-10-12-22(32)13-11-21/h10-15,18-19,26-27,35H,7-9,16-17H2,1-6H3,(H,33,39)(H,34,40)/t19-,26+,27?/m1/s1
InChIKeyGJGAXANOBQHADD-SXYYHFOHSA-N
XLogP5.42
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate (CID 168854440) is tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)N[C@@H]([C@@H](C)C(=O)NCCCCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate?
The InChIKey is GJGAXANOBQHADD-SXYYHFOHSA-N. The full InChI is InChI=1S/C31H41ClN6O4/c1-19(29(39)33-16-8-7-9-17-34-30(40)42-31(3,4)5)26-28-37-36-20(2)38(28)25-15-14-23(41-6)18-24(25)27(35-26)21-10-12-22(32)13-11-21/h10-15,18-19,26-27,35H,7-9,16-17H2,1-6H3,(H,33,39)(H,34,40)/t19-,26+,27?/m1/s1.
What are the key properties of tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate has a molecular weight of 597.16 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoyl]amino]pentyl]carbamate is sourced from PubChem (CID 168854440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).