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

C44H57N5O6 — CID 127030992

IUPACtert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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)N1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H57N5O6/c1-44(2,3)55-43(54)47-37(41(52)46-30-36(32-17-7-4-8-18-32)33-19-9-5-10-20-33)23-13-14-26-45-42(53)38-29-34-21-11-12-22-35(34)31-49(38)40(51)25-24-39(50)48-27-15-6-16-28-48/h4-5,7-12,17-22,36-38H,6,13-16,23-31H2,1-3H3,(H,45,53)(H,46,52)(H,47,54)/t37-,38-/m0/s1
InChIKeyJNFDFFMOBLCIAF-UWXQCODUSA-N
MW751.97 g/mol
LogP5.86
Rot. Bonds15

About tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 127030992) has the molecular formula C44H57N5O6 and a molecular weight of 751.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID127030992
Molecular FormulaC44H57N5O6
Molecular Weight751.97 g/mol
Exact Mass751.43
IUPAC Nametert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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)N1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H57N5O6/c1-44(2,3)55-43(54)47-37(41(52)46-30-36(32-17-7-4-8-18-32)33-19-9-5-10-20-33)23-13-14-26-45-42(53)38-29-34-21-11-12-22-35(34)31-49(38)40(51)25-24-39(50)48-27-15-6-16-28-48/h4-5,7-12,17-22,36-38H,6,13-16,23-31H2,1-3H3,(H,45,53)(H,46,52)(H,47,54)/t37-,38-/m0/s1
InChIKeyJNFDFFMOBLCIAF-UWXQCODUSA-N
XLogP5.86
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 55.86
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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
CID 129032347
[1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
CID 129017780
[(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]carbamic acid
CID 129017801
[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid
CID 129017757
[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
CID 129017731
[6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
CID 129017732
N-[6-amino-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 78073948
(3S)-N-[(2R)-6-amino-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 127030694
(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
CID 129044425
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
CID 175203285
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134308164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 127030992) is tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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-oxo-4-piperidin-1-ylbutanoyl)-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-oxo-4-piperidin-1-ylbutanoyl)-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)N1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is JNFDFFMOBLCIAF-UWXQCODUSA-N. The full InChI is InChI=1S/C44H57N5O6/c1-44(2,3)55-43(54)47-37(41(52)46-30-36(32-17-7-4-8-18-32)33-19-9-5-10-20-33)23-13-14-26-45-42(53)38-29-34-21-11-12-22-35(34)31-49(38)40(51)25-24-39(50)48-27-15-6-16-28-48/h4-5,7-12,17-22,36-38H,6,13-16,23-31H2,1-3H3,(H,45,53)(H,46,52)(H,47,54)/t37-,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 751.97 g/mol, XLogP of 5.86, 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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 127030992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).