tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C35H58ClN7O8 — CID 58865216

IUPACtert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cnc(Cl)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c2)C1
InChIInChI=1S/C35H58ClN7O8/c1-32(2,3)48-28(44)38-21-13-22(39-29(45)49-33(4,5)6)18-42(17-21)25-15-26(27(36)37-16-25)43-19-23(40-30(46)50-34(7,8)9)14-24(20-43)41-31(47)51-35(10,11)12/h15-16,21-24H,13-14,17-20H2,1-12H3,(H,38,44)(H,39,45)(H,40,46)(H,41,47)
InChIKeyDRTQJRYXGZNIBM-UHFFFAOYSA-N
MW740.34 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865216) has the molecular formula C35H58ClN7O8 and a molecular weight of 740.34 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865216
Molecular FormulaC35H58ClN7O8
Molecular Weight740.34 g/mol
Exact Mass739.40
IUPAC Nametert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cnc(Cl)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c2)C1
InChIInChI=1S/C35H58ClN7O8/c1-32(2,3)48-28(44)38-21-13-22(39-29(45)49-33(4,5)6)18-42(17-21)25-15-26(27(36)37-16-25)43-19-23(40-30(46)50-34(7,8)9)14-24(20-43)41-31(47)51-35(10,11)12/h15-16,21-24H,13-14,17-20H2,1-12H3,(H,38,44)(H,39,45)(H,40,46)(H,41,47)
InChIKeyDRTQJRYXGZNIBM-UHFFFAOYSA-N
XLogP5.73
TPSA172.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.34
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-(5-methyl-1-thiophen-3-ylpiperidin-3-yl)carbamate
CID 112544558
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-(1-pyrazin-2-ylazetidin-3-yl)carbamate
CID 66570422
tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129241241
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865216) is tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cnc(Cl)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c2)C1.
What is the InChIKey of tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is DRTQJRYXGZNIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58ClN7O8/c1-32(2,3)48-28(44)38-21-13-22(39-29(45)49-33(4,5)6)18-42(17-21)25-15-26(27(36)37-16-25)43-19-23(40-30(46)50-34(7,8)9)14-24(20-43)41-31(47)51-35(10,11)12/h15-16,21-24H,13-14,17-20H2,1-12H3,(H,38,44)(H,39,45)(H,40,46)(H,41,47).
What are the key properties of tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 740.34 g/mol, XLogP of 5.73, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).