tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate

C46H54N4O6 — CID 127032750

IUPACtert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H54N4O6/c1-46(2,3)56-45(55)49-39(43(53)48-31-38(33-18-7-4-8-19-33)34-20-9-5-10-21-34)26-15-16-29-47-44(54)40-30-36-24-13-14-25-37(36)32-50(40)42(52)28-17-27-41(51)35-22-11-6-12-23-35/h4-14,18-25,38-40H,15-17,26-32H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t39-,40-/m0/s1
InChIKeyPHHXQMUBXKXSHA-ZAQUEYBZSA-N
MW758.96 g/mol
LogP7.12
Rot. Bonds17

About tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 127032750) has the molecular formula C46H54N4O6 and a molecular weight of 758.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID127032750
Molecular FormulaC46H54N4O6
Molecular Weight758.96 g/mol
Exact Mass758.40
IUPAC Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H54N4O6/c1-46(2,3)56-45(55)49-39(43(53)48-31-38(33-18-7-4-8-19-33)34-20-9-5-10-21-34)26-15-16-29-47-44(54)40-30-36-24-13-14-25-37(36)32-50(40)42(52)28-17-27-41(51)35-22-11-6-12-23-35/h4-14,18-25,38-40H,15-17,26-32H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t39-,40-/m0/s1
InChIKeyPHHXQMUBXKXSHA-ZAQUEYBZSA-N
XLogP7.12
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 57.12
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-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 127032750) is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-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)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is PHHXQMUBXKXSHA-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H54N4O6/c1-46(2,3)56-45(55)49-39(43(53)48-31-38(33-18-7-4-8-19-33)34-20-9-5-10-21-34)26-15-16-29-47-44(54)40-30-36-24-13-14-25-37(36)32-50(40)42(52)28-17-27-41(51)35-22-11-6-12-23-35/h4-14,18-25,38-40H,15-17,26-32H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t39-,40-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 758.96 g/mol, XLogP of 7.12, 17 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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 127032750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).