[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate

C38H56N8O6 — CID 25024033

IUPAC[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate
SMILESCC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)Cn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O
InChIInChI=1S/C38H56N8O6/c1-6-36(4)17-27(37(5)22(2)7-12-38(23(3)31(36)49)13-8-26(47)30(37)38)52-35(51)43-34(50)24-9-14-44(15-10-24)28(48)19-46-21-42-29-32(40-20-41-33(29)46)45-16-11-25(39)18-45/h20-25,27,30-31,49H,6-19,39H2,1-5H3,(H,43,50,51)/t22?,23?,25-,27?,30?,31+,36-,37?,38?/m1/s1
InChIKeyYPHWWXRNOHSKMA-LGDUPATISA-N
MW720.92 g/mol
LogP3.44
Rot. Bonds6

About [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate

[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate (PubChem CID 25024033) has the molecular formula C38H56N8O6 and a molecular weight of 720.92 g/mol. Its IUPAC name is [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate.

Molecular Properties

Compound Name[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate
PubChem CID25024033
Molecular FormulaC38H56N8O6
Molecular Weight720.92 g/mol
Exact Mass720.43
IUPAC Name[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate
SMILESCC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)Cn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O
InChIInChI=1S/C38H56N8O6/c1-6-36(4)17-27(37(5)22(2)7-12-38(23(3)31(36)49)13-8-26(47)30(37)38)52-35(51)43-34(50)24-9-14-44(15-10-24)28(48)19-46-21-42-29-32(40-20-41-33(29)46)45-16-11-25(39)18-45/h20-25,27,30-31,49H,6-19,39H2,1-5H3,(H,43,50,51)/t22?,23?,25-,27?,30?,31+,36-,37?,38?/m1/s1
InChIKeyYPHWWXRNOHSKMA-LGDUPATISA-N
XLogP3.44
TPSA185.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
The IUPAC name of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate (CID 25024033) is [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate.
What is the SMILES notation for [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
The canonical SMILES for [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate is CC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)Cn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O.
What is the InChIKey of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
The InChIKey is YPHWWXRNOHSKMA-LGDUPATISA-N. The full InChI is InChI=1S/C38H56N8O6/c1-6-36(4)17-27(37(5)22(2)7-12-38(23(3)31(36)49)13-8-26(47)30(37)38)52-35(51)43-34(50)24-9-14-44(15-10-24)28(48)19-46-21-42-29-32(40-20-41-33(29)46)45-16-11-25(39)18-45/h20-25,27,30-31,49H,6-19,39H2,1-5H3,(H,43,50,51)/t22?,23?,25-,27?,30?,31+,36-,37?,38?/m1/s1.
What are the key properties of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate has a molecular weight of 720.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-[(3R)-3-aminopyrrolidin-1-yl]purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate is sourced from PubChem (CID 25024033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).