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

C44H58N8O6 — CID 59139942

IUPACcyclopentyl (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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCCC(=O)N[C@H](C(=O)OC5CCCC5)c5ccccc5)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C44H58N8O6/c1-4-35-42(55)50(2)36-28-45-44(49-40(36)52(35)32-15-8-9-16-32)47-34-21-20-30(27-37(34)57-3)41(54)46-31-22-25-51(26-23-31)24-12-19-38(53)48-39(29-13-6-5-7-14-29)43(56)58-33-17-10-11-18-33/h5-7,13-14,20-21,27-28,31-33,35,39H,4,8-12,15-19,22-26H2,1-3H3,(H,46,54)(H,48,53)(H,45,47,49)/t35-,39+/m1/s1
InChIKeyZVIZILRYHRFGMK-RIEGYYRVSA-N
MW795.00 g/mol
LogP6.05
Rot. Bonds15

About 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

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 (PubChem CID 59139942) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentyl (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
PubChem CID59139942
Molecular FormulaC44H58N8O6
Molecular Weight795.00 g/mol
Exact Mass794.45
IUPAC Namecyclopentyl (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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCCC(=O)N[C@H](C(=O)OC5CCCC5)c5ccccc5)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C44H58N8O6/c1-4-35-42(55)50(2)36-28-45-44(49-40(36)52(35)32-15-8-9-16-32)47-34-21-20-30(27-37(34)57-3)41(54)46-31-22-25-51(26-23-31)24-12-19-38(53)48-39(29-13-6-5-7-14-29)43(56)58-33-17-10-11-18-33/h5-7,13-14,20-21,27-28,31-33,35,39H,4,8-12,15-19,22-26H2,1-3H3,(H,46,54)(H,48,53)(H,45,47,49)/t35-,39+/m1/s1
InChIKeyZVIZILRYHRFGMK-RIEGYYRVSA-N
XLogP6.05
TPSA158.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(2S)-2-cyclohexyl-2-[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethylcarbamoylamino]acetic acid
CID 59139946
(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
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
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-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
(2S)-2-amino-2-[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methylbenzoyl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoic acid
CID 66670450
(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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCCC(=O)N[C@H](C(=O)OC5CCCC5)c5ccccc5)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 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?
The InChIKey is ZVIZILRYHRFGMK-RIEGYYRVSA-N. The full InChI is InChI=1S/C44H58N8O6/c1-4-35-42(55)50(2)36-28-45-44(49-40(36)52(35)32-15-8-9-16-32)47-34-21-20-30(27-37(34)57-3)41(54)46-31-22-25-51(26-23-31)24-12-19-38(53)48-39(29-13-6-5-7-14-29)43(56)58-33-17-10-11-18-33/h5-7,13-14,20-21,27-28,31-33,35,39H,4,8-12,15-19,22-26H2,1-3H3,(H,46,54)(H,48,53)(H,45,47,49)/t35-,39+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 795.00 g/mol, XLogP of 6.05, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59139942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).