(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

C35H52N8O4 — CID 66670450

IUPAC(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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@@](N)(C(=O)O)C(C)(C)C)CC4)cc3C)nc2N1C1CCCC1
InChIInChI=1S/C35H52N8O4/c1-7-27-31(45)41(6)28-21-37-33(40-29(28)43(27)25-10-8-9-11-25)39-26-13-12-23(20-22(26)2)30(44)38-24-14-17-42(18-15-24)19-16-35(36,32(46)47)34(3,4)5/h12-13,20-21,24-25,27H,7-11,14-19,36H2,1-6H3,(H,38,44)(H,46,47)(H,37,39,40)/t27-,35-/m1/s1
InChIKeyRCDADPUQRVUPTL-QYTMHSNXSA-N
MW648.85 g/mol
LogP4.45
Rot. Bonds10

About (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

(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 (PubChem CID 66670450) has the molecular formula C35H52N8O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66670450
Molecular FormulaC35H52N8O4
Molecular Weight648.85 g/mol
Exact Mass648.41
IUPAC Name(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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@@](N)(C(=O)O)C(C)(C)C)CC4)cc3C)nc2N1C1CCCC1
InChIInChI=1S/C35H52N8O4/c1-7-27-31(45)41(6)28-21-37-33(40-29(28)43(27)25-10-8-9-11-25)39-26-13-12-23(20-22(26)2)30(44)38-24-14-17-42(18-15-24)19-16-35(36,32(46)47)34(3,4)5/h12-13,20-21,24-25,27H,7-11,14-19,36H2,1-6H3,(H,38,44)(H,46,47)(H,37,39,40)/t27-,35-/m1/s1
InChIKeyRCDADPUQRVUPTL-QYTMHSNXSA-N
XLogP4.45
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.85
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 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
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-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
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
(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
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-[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
(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
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
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
(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CID 66670576
tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate
CID 66670531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@@](N)(C(=O)O)C(C)(C)C)CC4)cc3C)nc2N1C1CCCC1.
What is the InChIKey of (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?
The InChIKey is RCDADPUQRVUPTL-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H52N8O4/c1-7-27-31(45)41(6)28-21-37-33(40-29(28)43(27)25-10-8-9-11-25)39-26-13-12-23(20-22(26)2)30(44)38-24-14-17-42(18-15-24)19-16-35(36,32(46)47)34(3,4)5/h12-13,20-21,24-25,27H,7-11,14-19,36H2,1-6H3,(H,38,44)(H,46,47)(H,37,39,40)/t27-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 648.85 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66670450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).