tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate

C58H80N8O12 — CID 58948922

IUPACtert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cc(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)cc(N(C(=O)OC(C)(C)C)c3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)c2)C1
InChIInChI=1S/C58H80N8O12/c1-54(2,3)74-49(69)60-37-26-38(61-50(70)75-55(4,5)6)32-64(31-37)42-28-43(65-33-39(62-51(71)76-56(7,8)9)27-40(34-65)63-52(72)77-57(10,11)12)30-44(29-42)66(53(73)78-58(13,14)15)41-23-21-36(22-24-41)59-48(68)46-25-20-35-18-16-17-19-45(35)47(46)67/h16-25,28-30,37-40,67H,26-27,31-34H2,1-15H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)(H,63,72)
InChIKeyGJDWWPJZQHJBFN-UHFFFAOYSA-N
MW1081.32 g/mol
LogP10.86
Rot. Bonds10

About tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate

tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate (PubChem CID 58948922) has the molecular formula C58H80N8O12 and a molecular weight of 1081.32 g/mol. Its IUPAC name is tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate
PubChem CID58948922
Molecular FormulaC58H80N8O12
Molecular Weight1081.32 g/mol
Exact Mass1080.59
IUPAC Nametert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cc(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)cc(N(C(=O)OC(C)(C)C)c3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)c2)C1
InChIInChI=1S/C58H80N8O12/c1-54(2,3)74-49(69)60-37-26-38(61-50(70)75-55(4,5)6)32-64(31-37)42-28-43(65-33-39(62-51(71)76-56(7,8)9)27-40(34-65)63-52(72)77-57(10,11)12)30-44(29-42)66(53(73)78-58(13,14)15)41-23-21-36(22-24-41)59-48(68)46-25-20-35-18-16-17-19-45(35)47(46)67/h16-25,28-30,37-40,67H,26-27,31-34H2,1-15H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)(H,63,72)
InChIKeyGJDWWPJZQHJBFN-UHFFFAOYSA-N
XLogP10.86
TPSA238.67 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.32
LogP ≤ 510.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,5S)-1-[6-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]anilino]-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865420
tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744777
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl N-[(3S,5R)-1-[4-chloro-6-[3-chloro-4-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]anilino]-1,3,5-triazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865423
1-hydroxy-N-(3-methylcyclobutyl)naphthalene-2-carboxamide
CID 115671062
N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-pyridinyl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45266039
tert-butyl N-[(3R,5S)-1-[3-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(4-carbamoylbenzoyl)amino]quinoxalin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 87829598
ethane;N-(4-ethoxyphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 143289888
1-hydroxy-N-(2-methylcyclopropyl)naphthalene-2-carboxamide
CID 62408035
1-hydroxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 59136445
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45263750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate (CID 58948922) is tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cc(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)cc(N(C(=O)OC(C)(C)C)c3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)c2)C1.
What is the InChIKey of tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate?
The InChIKey is GJDWWPJZQHJBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H80N8O12/c1-54(2,3)74-49(69)60-37-26-38(61-50(70)75-55(4,5)6)32-64(31-37)42-28-43(65-33-39(62-51(71)76-56(7,8)9)27-40(34-65)63-52(72)77-57(10,11)12)30-44(29-42)66(53(73)78-58(13,14)15)41-23-21-36(22-24-41)59-48(68)46-25-20-35-18-16-17-19-45(35)47(46)67/h16-25,28-30,37-40,67H,26-27,31-34H2,1-15H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)(H,63,72).
What are the key properties of tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate?
tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate has a molecular weight of 1081.32 g/mol, XLogP of 10.86, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]-N-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]phenyl]carbamate is sourced from PubChem (CID 58948922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).