3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide

C33H48N8O4 — CID 67963240

IUPAC3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
SMILESCC(C)N(C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(CCC(=O)Nc2ccc(C(C)(C)C)cc2N)C1
InChIInChI=1S/C33H48N8O4/c1-18(2)40(21-12-19(13-21)8-11-25(42)39-23-10-9-20(14-22(23)34)32(3,4)5)15-24-27-28(45-33(6,7)44-27)31(43-24)41-17-38-26-29(35)36-16-37-30(26)41/h9-10,14,16-19,21,24,27-28,31H,8,11-13,15,34H2,1-7H3,(H,39,42)(H2,35,36,37)/t19?,21?,24-,27-,28-,31?/m1/s1
InChIKeySUSZTAJYBKMSNH-JIJYYDNPSA-N
MW620.80 g/mol
LogP4.61
Rot. Bonds9

About 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide

3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide (PubChem CID 67963240) has the molecular formula C33H48N8O4 and a molecular weight of 620.80 g/mol. Its IUPAC name is 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
PubChem CID67963240
Molecular FormulaC33H48N8O4
Molecular Weight620.80 g/mol
Exact Mass620.38
IUPAC Name3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
SMILESCC(C)N(C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(CCC(=O)Nc2ccc(C(C)(C)C)cc2N)C1
InChIInChI=1S/C33H48N8O4/c1-18(2)40(21-12-19(13-21)8-11-25(42)39-23-10-9-20(14-22(23)34)32(3,4)5)15-24-27-28(45-33(6,7)44-27)31(43-24)41-17-38-26-29(35)36-16-37-30(26)41/h9-10,14,16-19,21,24,27-28,31H,8,11-13,15,34H2,1-7H3,(H,39,42)(H2,35,36,37)/t19?,21?,24-,27-,28-,31?/m1/s1
InChIKeySUSZTAJYBKMSNH-JIJYYDNPSA-N
XLogP4.61
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide with MolForge

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Related Compounds

3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]propanoic acid
CID 67963237
benzyl 3-[3-[[(3aR,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-propan-2-ylamino]cyclobutyl]propanoate
CID 67774489
ethyl 4-[3-[[(3aR,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-propan-2-ylamino]cyclobutyl]butanoate
CID 126703529
9-[(3aR,4R,6R,6aR)-6-[[[3-[3-(6-tert-butyl-1H-benzimidazol-2-yl)propyl]cyclobutyl]-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 130211268
ethyl 3-[3-[[(3aR,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-methylamino]cyclobutyl]propanoate
CID 67774466
9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 126703520
N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide
CID 118925989
6-[[(3aR,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-methylamino]-N-(4-tert-butylphenyl)hexanamide
CID 159176603
(4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 73294775
2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl N-(4-tert-butylphenyl)carbamate
CID 126713042
1-[2-[[(3aR,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-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 90064308
3-[3-[[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide
CID 77439617

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide?
The IUPAC name of 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide (CID 67963240) is 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide.
What is the SMILES notation for 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide?
The canonical SMILES for 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide is CC(C)N(C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(CCC(=O)Nc2ccc(C(C)(C)C)cc2N)C1.
What is the InChIKey of 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide?
The InChIKey is SUSZTAJYBKMSNH-JIJYYDNPSA-N. The full InChI is InChI=1S/C33H48N8O4/c1-18(2)40(21-12-19(13-21)8-11-25(42)39-23-10-9-20(14-22(23)34)32(3,4)5)15-24-27-28(45-33(6,7)44-27)31(43-24)41-17-38-26-29(35)36-16-37-30(26)41/h9-10,14,16-19,21,24,27-28,31H,8,11-13,15,34H2,1-7H3,(H,39,42)(H2,35,36,37)/t19?,21?,24-,27-,28-,31?/m1/s1.
What are the key properties of 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide?
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide has a molecular weight of 620.80 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide is sourced from PubChem (CID 67963240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).