tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate

C40H50N4O6 — CID 127030990

IUPACtert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H50N4O6/c1-28(45)22-23-36(46)44-27-32-20-12-11-19-31(32)25-35(44)38(48)41-24-14-13-21-34(43-39(49)50-40(2,3)4)37(47)42-26-33(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-12,15-20,33-35H,13-14,21-27H2,1-4H3,(H,41,48)(H,42,47)(H,43,49)/t34-,35-/m0/s1
InChIKeyUJRRHQYMLQNIBY-PXLJZGITSA-N
MW682.86 g/mol
LogP5.44
Rot. Bonds15

About tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 127030990) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID127030990
Molecular FormulaC40H50N4O6
Molecular Weight682.86 g/mol
Exact Mass682.37
IUPAC Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H50N4O6/c1-28(45)22-23-36(46)44-27-32-20-12-11-19-31(32)25-35(44)38(48)41-24-14-13-21-34(43-39(49)50-40(2,3)4)37(47)42-26-33(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-12,15-20,33-35H,13-14,21-27H2,1-4H3,(H,41,48)(H,42,47)(H,43,49)/t34-,35-/m0/s1
InChIKeyUJRRHQYMLQNIBY-PXLJZGITSA-N
XLogP5.44
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 127030990) is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is CC(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is UJRRHQYMLQNIBY-PXLJZGITSA-N. The full InChI is InChI=1S/C40H50N4O6/c1-28(45)22-23-36(46)44-27-32-20-12-11-19-31(32)25-35(44)38(48)41-24-14-13-21-34(43-39(49)50-40(2,3)4)37(47)42-26-33(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-12,15-20,33-35H,13-14,21-27H2,1-4H3,(H,41,48)(H,42,47)(H,43,49)/t34-,35-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 682.86 g/mol, XLogP of 5.44, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 127030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).