tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate

C31H45N7O5 — CID 66805534

IUPACtert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCCN(CC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H45N7O5/c1-7-14-37(15-13-21(16-20-11-9-8-10-12-20)36-29(39)43-30(2,3)4)17-22-24-25(42-31(5,6)41-24)28(40-22)38-19-35-23-26(32)33-18-34-27(23)38/h8-12,18-19,21-22,24-25,28H,7,13-17H2,1-6H3,(H,36,39)(H2,32,33,34)/t21-,22+,24+,25?,28+/m0/s1
InChIKeyAYQKLXDJHWIHDE-GBBDIYQMSA-N
MW595.75 g/mol
LogP4.06
Rot. Bonds11

About tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 66805534) has the molecular formula C31H45N7O5 and a molecular weight of 595.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID66805534
Molecular FormulaC31H45N7O5
Molecular Weight595.75 g/mol
Exact Mass595.35
IUPAC Nametert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCCN(CC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H45N7O5/c1-7-14-37(15-13-21(16-20-11-9-8-10-12-20)36-29(39)43-30(2,3)4)17-22-24-25(42-31(5,6)41-24)28(40-22)38-19-35-23-26(32)33-18-34-27(23)38/h8-12,18-19,21-22,24-25,28H,7,13-17H2,1-6H3,(H,36,39)(H2,32,33,34)/t21-,22+,24+,25?,28+/m0/s1
InChIKeyAYQKLXDJHWIHDE-GBBDIYQMSA-N
XLogP4.06
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate (CID 66805534) is tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate is CCCN(CC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is AYQKLXDJHWIHDE-GBBDIYQMSA-N. The full InChI is InChI=1S/C31H45N7O5/c1-7-14-37(15-13-21(16-20-11-9-8-10-12-20)36-29(39)43-30(2,3)4)17-22-24-25(42-31(5,6)41-24)28(40-22)38-19-35-23-26(32)33-18-34-27(23)38/h8-12,18-19,21-22,24-25,28H,7,13-17H2,1-6H3,(H,36,39)(H2,32,33,34)/t21-,22+,24+,25?,28+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 595.75 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 66805534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).