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

C44H52N4O5 — CID 127032455

IUPACtert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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)CCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H52N4O5/c1-44(2,3)53-43(52)47-38(41(50)46-30-37(33-19-9-5-10-20-33)34-21-11-6-12-22-34)25-15-16-28-45-42(51)39-29-35-23-13-14-24-36(35)31-48(39)40(49)27-26-32-17-7-4-8-18-32/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,45,51)(H,46,50)(H,47,52)/t38-,39-/m0/s1
InChIKeyLWYKXCKHNLEQOC-YDAXCOIMSA-N
MW716.92 g/mol
LogP6.70
Rot. Bonds15

About tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 127032455) has the molecular formula C44H52N4O5 and a molecular weight of 716.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID127032455
Molecular FormulaC44H52N4O5
Molecular Weight716.92 g/mol
Exact Mass716.39
IUPAC Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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)CCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H52N4O5/c1-44(2,3)53-43(52)47-38(41(50)46-30-37(33-19-9-5-10-20-33)34-21-11-6-12-22-34)25-15-16-28-45-42(51)39-29-35-23-13-14-24-36(35)31-48(39)40(49)27-26-32-17-7-4-8-18-32/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,45,51)(H,46,50)(H,47,52)/t38-,39-/m0/s1
InChIKeyLWYKXCKHNLEQOC-YDAXCOIMSA-N
XLogP6.70
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 127032455) is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-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)CCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is LWYKXCKHNLEQOC-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H52N4O5/c1-44(2,3)53-43(52)47-38(41(50)46-30-37(33-19-9-5-10-20-33)34-21-11-6-12-22-34)25-15-16-28-45-42(51)39-29-35-23-13-14-24-36(35)31-48(39)40(49)27-26-32-17-7-4-8-18-32/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,45,51)(H,46,50)(H,47,52)/t38-,39-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 716.92 g/mol, XLogP of 6.70, 15 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 127032455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).