tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate

C29H43ClN8O5 — CID 58886694

IUPACtert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C29H43ClN8O5/c1-17(2)22(15-39)35-27-36-24(23-25(37-27)38(16-33-23)18(3)4)34-19-8-9-20(21(30)14-19)26(40)31-10-12-42-13-11-32-28(41)43-29(5,6)7/h8-9,14,16-18,22,39H,10-13,15H2,1-7H3,(H,31,40)(H,32,41)(H2,34,35,36,37)/t22-/m0/s1
InChIKeyYHODNTHXGHKFSY-QFIPXVFZSA-N
MW619.17 g/mol
LogP4.50
Rot. Bonds14

About tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate (PubChem CID 58886694) has the molecular formula C29H43ClN8O5 and a molecular weight of 619.17 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate
PubChem CID58886694
Molecular FormulaC29H43ClN8O5
Molecular Weight619.17 g/mol
Exact Mass618.30
IUPAC Nametert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C29H43ClN8O5/c1-17(2)22(15-39)35-27-36-24(23-25(37-27)38(16-33-23)18(3)4)34-19-8-9-20(21(30)14-19)26(40)31-10-12-42-13-11-32-28(41)43-29(5,6)7/h8-9,14,16-18,22,39H,10-13,15H2,1-7H3,(H,31,40)(H,32,41)(H2,34,35,36,37)/t22-/m0/s1
InChIKeyYHODNTHXGHKFSY-QFIPXVFZSA-N
XLogP4.50
TPSA164.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate (CID 58886694) is tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate is CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate?
The InChIKey is YHODNTHXGHKFSY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H43ClN8O5/c1-17(2)22(15-39)35-27-36-24(23-25(37-27)38(16-33-23)18(3)4)34-19-8-9-20(21(30)14-19)26(40)31-10-12-42-13-11-32-28(41)43-29(5,6)7/h8-9,14,16-18,22,39H,10-13,15H2,1-7H3,(H,31,40)(H,32,41)(H2,34,35,36,37)/t22-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 619.17 g/mol, XLogP of 4.50, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 58886694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).