cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate

C38H49N7O6 — CID 25024081

IUPACcyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCc4ccc(OCC[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C38H49N7O6/c1-4-31-36(47)44(2)32-23-41-38(43-34(32)45(31)26-9-5-6-10-26)42-30-18-15-25(21-33(30)49-3)35(46)40-22-24-13-16-27(17-14-24)50-20-19-29(39)37(48)51-28-11-7-8-12-28/h13-18,21,23,26,28-29,31H,4-12,19-20,22,39H2,1-3H3,(H,40,46)(H,41,42,43)/t29-,31+/m0/s1
InChIKeyIWHYHMNLNREJJT-IGYGKHONSA-N
MW699.85 g/mol
LogP5.24
Rot. Bonds14

About cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate

cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate (PubChem CID 25024081) has the molecular formula C38H49N7O6 and a molecular weight of 699.85 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate
PubChem CID25024081
Molecular FormulaC38H49N7O6
Molecular Weight699.85 g/mol
Exact Mass699.37
IUPAC Namecyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCc4ccc(OCC[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C38H49N7O6/c1-4-31-36(47)44(2)32-23-41-38(43-34(32)45(31)26-9-5-6-10-26)42-30-18-15-25(21-33(30)49-3)35(46)40-22-24-13-16-27(17-14-24)50-20-19-29(39)37(48)51-28-11-7-8-12-28/h13-18,21,23,26,28-29,31H,4-12,19-20,22,39H2,1-3H3,(H,40,46)(H,41,42,43)/t29-,31+/m0/s1
InChIKeyIWHYHMNLNREJJT-IGYGKHONSA-N
XLogP5.24
TPSA161.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate with MolForge

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Related Compounds

(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate
CID 158314205
(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-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 59139956
cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate
CID 159207022
(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
CID 66670431
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
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate
CID 171081787
4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081819
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081470
(2S)-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]-5,5-dimethylhexanoic acid
CID 66670507

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate?
The IUPAC name of cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate (CID 25024081) is cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate.
What is the SMILES notation for cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate?
The canonical SMILES for cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCc4ccc(OCC[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate?
The InChIKey is IWHYHMNLNREJJT-IGYGKHONSA-N. The full InChI is InChI=1S/C38H49N7O6/c1-4-31-36(47)44(2)32-23-41-38(43-34(32)45(31)26-9-5-6-10-26)42-30-18-15-25(21-33(30)49-3)35(46)40-22-24-13-16-27(17-14-24)50-20-19-29(39)37(48)51-28-11-7-8-12-28/h13-18,21,23,26,28-29,31H,4-12,19-20,22,39H2,1-3H3,(H,40,46)(H,41,42,43)/t29-,31+/m0/s1.
What are the key properties of cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate?
cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate has a molecular weight of 699.85 g/mol, XLogP of 5.24, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 25024081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).