tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate

C43H53N11O6 — CID 24863127

IUPACtert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C43H53N11O6/c1-43(2,3)60-42(59)50-31-24-32(36(56)35(31)55)54-26-48-34-37(47-25-30(27-12-6-4-7-13-27)28-14-8-5-9-15-28)51-38(52-39(34)54)40(57)45-20-21-46-41(58)49-29-17-22-53(23-18-29)33-16-10-11-19-44-33/h4-16,19,26,29-32,35-36,55-56H,17-18,20-25H2,1-3H3,(H,45,57)(H,50,59)(H2,46,49,58)(H,47,51,52)/t31-,32+,35+,36-/m0/s1
InChIKeyBXBCTZONNNASRO-AEPFBTHJSA-N
MW819.97 g/mol
LogP3.72
Rot. Bonds13

About tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate

tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate (PubChem CID 24863127) has the molecular formula C43H53N11O6 and a molecular weight of 819.97 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
PubChem CID24863127
Molecular FormulaC43H53N11O6
Molecular Weight819.97 g/mol
Exact Mass819.42
IUPAC Nametert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C43H53N11O6/c1-43(2,3)60-42(59)50-31-24-32(36(56)35(31)55)54-26-48-34-37(47-25-30(27-12-6-4-7-13-27)28-14-8-5-9-15-28)51-38(52-39(34)54)40(57)45-20-21-46-41(58)49-29-17-22-53(23-18-29)33-16-10-11-19-44-33/h4-16,19,26,29-32,35-36,55-56H,17-18,20-25H2,1-3H3,(H,45,57)(H,50,59)(H2,46,49,58)(H,47,51,52)/t31-,32+,35+,36-/m0/s1
InChIKeyBXBCTZONNNASRO-AEPFBTHJSA-N
XLogP3.72
TPSA220.78 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.97
LogP ≤ 53.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate (CID 24863127) is tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
The InChIKey is BXBCTZONNNASRO-AEPFBTHJSA-N. The full InChI is InChI=1S/C43H53N11O6/c1-43(2,3)60-42(59)50-31-24-32(36(56)35(31)55)54-26-48-34-37(47-25-30(27-12-6-4-7-13-27)28-14-8-5-9-15-28)51-38(52-39(34)54)40(57)45-20-21-46-41(58)49-29-17-22-53(23-18-29)33-16-10-11-19-44-33/h4-16,19,26,29-32,35-36,55-56H,17-18,20-25H2,1-3H3,(H,45,57)(H,50,59)(H2,46,49,58)(H,47,51,52)/t31-,32+,35+,36-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate has a molecular weight of 819.97 g/mol, XLogP of 3.72, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate is sourced from PubChem (CID 24863127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).