tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C35H43N9O9 — CID 46874374

IUPACtert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)CNC(=O)C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H43N9O9/c1-35(2,3)53-34(51)43-23(32(50)37-15-26(47)36-4)13-19-5-9-21(10-6-19)41-25(46)14-20-7-11-22(12-8-20)42-30-27-31(39-17-38-30)44(18-40-27)33-29(49)28(48)24(16-45)52-33/h5-12,17-18,23-24,28-29,33,45,48-49H,13-16H2,1-4H3,(H,36,47)(H,37,50)(H,41,46)(H,43,51)(H,38,39,42)/t23?,24-,28-,29-,33?/m1/s1
InChIKeyYCGNZRHLIYTBKW-ILQWGMHBSA-N
MW733.78 g/mol
LogP0.66
Rot. Bonds13

About tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 46874374) has the molecular formula C35H43N9O9 and a molecular weight of 733.78 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID46874374
Molecular FormulaC35H43N9O9
Molecular Weight733.78 g/mol
Exact Mass733.32
IUPAC Nametert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)CNC(=O)C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H43N9O9/c1-35(2,3)53-34(51)43-23(32(50)37-15-26(47)36-4)13-19-5-9-21(10-6-19)41-25(46)14-20-7-11-22(12-8-20)42-30-27-31(39-17-38-30)44(18-40-27)33-29(49)28(48)24(16-45)52-33/h5-12,17-18,23-24,28-29,33,45,48-49H,13-16H2,1-4H3,(H,36,47)(H,37,50)(H,41,46)(H,43,51)(H,38,39,42)/t23?,24-,28-,29-,33?/m1/s1
InChIKeyYCGNZRHLIYTBKW-ILQWGMHBSA-N
XLogP0.66
TPSA251.18 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.78
LogP ≤ 50.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 46874374) is tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CNC(=O)CNC(=O)C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YCGNZRHLIYTBKW-ILQWGMHBSA-N. The full InChI is InChI=1S/C35H43N9O9/c1-35(2,3)53-34(51)43-23(32(50)37-15-26(47)36-4)13-19-5-9-21(10-6-19)41-25(46)14-20-7-11-22(12-8-20)42-30-27-31(39-17-38-30)44(18-40-27)33-29(49)28(48)24(16-45)52-33/h5-12,17-18,23-24,28-29,33,45,48-49H,13-16H2,1-4H3,(H,36,47)(H,37,50)(H,41,46)(H,43,51)(H,38,39,42)/t23?,24-,28-,29-,33?/m1/s1.
What are the key properties of tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 733.78 g/mol, XLogP of 0.66, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 46874374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).