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

C35H44N4O4 — CID 127030984

IUPACtert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H44N4O4/c1-35(2,3)43-34(42)39-30(20-12-13-21-36-33(41)31-22-27-18-10-11-19-28(27)23-37-31)32(40)38-24-29(25-14-6-4-7-15-25)26-16-8-5-9-17-26/h4-11,14-19,29-31,37H,12-13,20-24H2,1-3H3,(H,36,41)(H,38,40)(H,39,42)/t30-,31-/m0/s1
InChIKeyHCTPDRHGXRHJAA-CONSDPRKSA-N
MW584.76 g/mol
LogP4.83
Rot. Bonds12

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

tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 127030984) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID127030984
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H44N4O4/c1-35(2,3)43-34(42)39-30(20-12-13-21-36-33(41)31-22-27-18-10-11-19-28(27)23-37-31)32(40)38-24-29(25-14-6-4-7-15-25)26-16-8-5-9-17-26/h4-11,14-19,29-31,37H,12-13,20-24H2,1-3H3,(H,36,41)(H,38,40)(H,39,42)/t30-,31-/m0/s1
InChIKeyHCTPDRHGXRHJAA-CONSDPRKSA-N
XLogP4.83
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 54.83
H-Bond Donors ≤ 54
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)-1,2,3,4-tetrahydroisoquinoline-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)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 127030984) is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-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)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is HCTPDRHGXRHJAA-CONSDPRKSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-35(2,3)43-34(42)39-30(20-12-13-21-36-33(41)31-22-27-18-10-11-19-28(27)23-37-31)32(40)38-24-29(25-14-6-4-7-15-25)26-16-8-5-9-17-26/h4-11,14-19,29-31,37H,12-13,20-24H2,1-3H3,(H,36,41)(H,38,40)(H,39,42)/t30-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 584.76 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 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)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 127030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).