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

C39H59N7O6 — CID 25024404

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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate
SMILESCC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)CN3C=Nc4[nH]ccc4C3N3CCC(N)C3)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O
InChIInChI=1S/C39H59N7O6/c1-6-37(4)19-29(38(5)23(2)7-13-39(24(3)32(37)49)14-8-28(47)31(38)39)52-36(51)43-34(50)25-10-16-44(17-11-25)30(48)21-46-22-42-33-27(9-15-41-33)35(46)45-18-12-26(40)20-45/h9,15,22-26,29,31-32,35,41,49H,6-8,10-14,16-21,40H2,1-5H3,(H,43,50,51)/t23?,24?,26?,29?,31?,32-,35?,37+,38?,39?/m0/s1
InChIKeyLBXUKWNHDOZUEE-NFVOVCROSA-N
MW721.94 g/mol
LogP4.10
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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate (PubChem CID 25024404) has the molecular formula C39H59N7O6 and a molecular weight of 721.94 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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate
PubChem CID25024404
Molecular FormulaC39H59N7O6
Molecular Weight721.94 g/mol
Exact Mass721.45
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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate
SMILESCC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)CN3C=Nc4[nH]ccc4C3N3CCC(N)C3)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O
InChIInChI=1S/C39H59N7O6/c1-6-37(4)19-29(38(5)23(2)7-13-39(24(3)32(37)49)14-8-28(47)31(38)39)52-36(51)43-34(50)25-10-16-44(17-11-25)30(48)21-46-22-42-33-27(9-15-41-33)35(46)45-18-12-26(40)20-45/h9,15,22-26,29,31-32,35,41,49H,6-8,10-14,16-21,40H2,1-5H3,(H,43,50,51)/t23?,24?,26?,29?,31?,32-,35?,37+,38?,39?/m0/s1
InChIKeyLBXUKWNHDOZUEE-NFVOVCROSA-N
XLogP4.10
TPSA173.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.94
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate (CID 25024404) 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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate is CC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)CN3C=Nc4[nH]ccc4C3N3CCC(N)C3)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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate?
The InChIKey is LBXUKWNHDOZUEE-NFVOVCROSA-N. The full InChI is InChI=1S/C39H59N7O6/c1-6-37(4)19-29(38(5)23(2)7-13-39(24(3)32(37)49)14-8-28(47)31(38)39)52-36(51)43-34(50)25-10-16-44(17-11-25)30(48)21-46-22-42-33-27(9-15-41-33)35(46)45-18-12-26(40)20-45/h9,15,22-26,29,31-32,35,41,49H,6-8,10-14,16-21,40H2,1-5H3,(H,43,50,51)/t23?,24?,26?,29?,31?,32-,35?,37+,38?,39?/m0/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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate has a molecular weight of 721.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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-[4-(3-aminopyrrolidin-1-yl)-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]acetyl]piperidine-4-carbonyl]carbamate is sourced from PubChem (CID 25024404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).