benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate

C40H52N8O6 — CID 178015584

IUPACbenzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(C(=O)OCc6ccccc6)CC5)CC4)cc3OCCO)nc2N1C1CCCC1
InChIInChI=1S/C40H52N8O6/c1-27-38(51)45(2)34-25-41-39(44-36(34)48(27)32-10-6-7-11-32)43-33-17-12-29(24-35(33)53-23-22-49)37(50)42-30-13-15-31(16-14-30)46-18-20-47(21-19-46)40(52)54-26-28-8-4-3-5-9-28/h3-5,8-9,12,17,24-25,27,30-32,49H,6-7,10-11,13-16,18-23,26H2,1-2H3,(H,42,50)(H,41,43,44)/t27-,30?,31?/m1/s1
InChIKeyIPIKURXNEPIQQV-MRAVXTPNSA-N
MW740.91 g/mol
LogP4.70
Rot. Bonds11

About benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate

benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 178015584) has the molecular formula C40H52N8O6 and a molecular weight of 740.91 g/mol. Its IUPAC name is benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID178015584
Molecular FormulaC40H52N8O6
Molecular Weight740.91 g/mol
Exact Mass740.40
IUPAC Namebenzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(C(=O)OCc6ccccc6)CC5)CC4)cc3OCCO)nc2N1C1CCCC1
InChIInChI=1S/C40H52N8O6/c1-27-38(51)45(2)34-25-41-39(44-36(34)48(27)32-10-6-7-11-32)43-33-17-12-29(24-35(33)53-23-22-49)37(50)42-30-13-15-31(16-14-30)46-18-20-47(21-19-46)40(52)54-26-28-8-4-3-5-9-28/h3-5,8-9,12,17,24-25,27,30-32,49H,6-7,10-11,13-16,18-23,26H2,1-2H3,(H,42,50)(H,41,43,44)/t27-,30?,31?/m1/s1
InChIKeyIPIKURXNEPIQQV-MRAVXTPNSA-N
XLogP4.70
TPSA152.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 11549087
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11466391
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155553924
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
cyclopentyl (2S)-2-[4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoylamino]-2-phenylacetate
CID 59139942
4-[[(7R)-5,7-dimethyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11157114
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate (CID 178015584) is benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate is C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(C(=O)OCc6ccccc6)CC5)CC4)cc3OCCO)nc2N1C1CCCC1.
What is the InChIKey of benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is IPIKURXNEPIQQV-MRAVXTPNSA-N. The full InChI is InChI=1S/C40H52N8O6/c1-27-38(51)45(2)34-25-41-39(44-36(34)48(27)32-10-6-7-11-32)43-33-17-12-29(24-35(33)53-23-22-49)37(50)42-30-13-15-31(16-14-30)46-18-20-47(21-19-46)40(52)54-26-28-8-4-3-5-9-28/h3-5,8-9,12,17,24-25,27,30-32,49H,6-7,10-11,13-16,18-23,26H2,1-2H3,(H,42,50)(H,41,43,44)/t27-,30?,31?/m1/s1.
What are the key properties of benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate?
benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 740.91 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 178015584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).