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

C46H66N10O10 — CID 87829598

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nc3ccc(NC(=O)c4ccc(C(N)=O)cc4)cc3nc2N2C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C46H66N10O10/c1-43(2,3)63-39(59)49-29-19-30(50-40(60)64-44(4,5)6)23-55(22-29)36-37(54-34-21-28(17-18-33(34)53-36)48-38(58)27-15-13-26(14-16-27)35(47)57)56-24-31(51-41(61)65-45(7,8)9)20-32(25-56)52-42(62)66-46(10,11)12/h13-18,21,29-32H,19-20,22-25H2,1-12H3,(H2,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)/t29-,30+,31-,32+
InChIKeyPOSLJAHXDBNSSB-HRDPQUPSSA-N
MW919.09 g/mol
LogP5.97
Rot. Bonds9

About 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

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 (PubChem CID 87829598) has the molecular formula C46H66N10O10 and a molecular weight of 919.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87829598
Molecular FormulaC46H66N10O10
Molecular Weight919.09 g/mol
Exact Mass918.50
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nc3ccc(NC(=O)c4ccc(C(N)=O)cc4)cc3nc2N2C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C46H66N10O10/c1-43(2,3)63-39(59)49-29-19-30(50-40(60)64-44(4,5)6)23-55(22-29)36-37(54-34-21-28(17-18-33(34)53-36)48-38(58)27-15-13-26(14-16-27)35(47)57)56-24-31(51-41(61)65-45(7,8)9)20-32(25-56)52-42(62)66-46(10,11)12/h13-18,21,29-32H,19-20,22-25H2,1-12H3,(H2,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)/t29-,30+,31-,32+
InChIKeyPOSLJAHXDBNSSB-HRDPQUPSSA-N
XLogP5.97
TPSA257.77 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.09
LogP ≤ 55.97
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nc3ccc(NC(=O)c4ccc(C(N)=O)cc4)cc3nc2N2C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of 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?
The InChIKey is POSLJAHXDBNSSB-HRDPQUPSSA-N. The full InChI is InChI=1S/C46H66N10O10/c1-43(2,3)63-39(59)49-29-19-30(50-40(60)64-44(4,5)6)23-55(22-29)36-37(54-34-21-28(17-18-33(34)53-36)48-38(58)27-15-13-26(14-16-27)35(47)57)56-24-31(51-41(61)65-45(7,8)9)20-32(25-56)52-42(62)66-46(10,11)12/h13-18,21,29-32H,19-20,22-25H2,1-12H3,(H2,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)/t29-,30+,31-,32+.
What are the key properties of 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?
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 has a molecular weight of 919.09 g/mol, XLogP of 5.97, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87829598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).