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

C45H52N4O6 — CID 127031899

IUPACtert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H52N4O6/c1-45(2,3)55-44(54)48-38(42(52)47-30-37(32-17-7-4-8-18-32)33-19-9-5-10-20-33)25-15-16-28-46-43(53)39-29-35-23-13-14-24-36(35)31-49(39)41(51)27-26-40(50)34-21-11-6-12-22-34/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)/t38-,39+/m1/s1
InChIKeyNCZATLHAZWNQJH-RGULYWFUSA-N
MW744.93 g/mol
LogP6.73
Rot. Bonds16

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

tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 127031899) has the molecular formula C45H52N4O6 and a molecular weight of 744.93 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID127031899
Molecular FormulaC45H52N4O6
Molecular Weight744.93 g/mol
Exact Mass744.39
IUPAC Nametert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H52N4O6/c1-45(2,3)55-44(54)48-38(42(52)47-30-37(32-17-7-4-8-18-32)33-19-9-5-10-20-33)25-15-16-28-46-43(53)39-29-35-23-13-14-24-36(35)31-49(39)41(51)27-26-40(50)34-21-11-6-12-22-34/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)/t38-,39+/m1/s1
InChIKeyNCZATLHAZWNQJH-RGULYWFUSA-N
XLogP6.73
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 56.73
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-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-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-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 127031899) is tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is NCZATLHAZWNQJH-RGULYWFUSA-N. The full InChI is InChI=1S/C45H52N4O6/c1-45(2,3)55-44(54)48-38(42(52)47-30-37(32-17-7-4-8-18-32)33-19-9-5-10-20-33)25-15-16-28-46-43(53)39-29-35-23-13-14-24-36(35)31-49(39)41(51)27-26-40(50)34-21-11-6-12-22-34/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)/t38-,39+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 744.93 g/mol, XLogP of 6.73, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 127031899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).