2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid

C29H41N9O8S — CID 170741809

IUPAC2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(CCNC(=O)CC(SC[C@@H](N)C(=O)O)C(=O)O)CC4)cc3OC)c2n1
InChIInChI=1S/C29H41N9O8S/c1-3-46-28-34-24(31)23-25(35-28)38(29(44)33-23)15-18-5-4-17(12-20(18)45-2)14-37-10-8-36(9-11-37)7-6-32-22(39)13-21(27(42)43)47-16-19(30)26(40)41/h4-5,12,19,21H,3,6-11,13-16,30H2,1-2H3,(H,32,39)(H,33,44)(H,40,41)(H,42,43)(H2,31,34,35)/t19-,21?/m1/s1
InChIKeyWLFNGQOJUKUTSI-YMBRHYMPSA-N
MW675.77 g/mol
LogP-0.62
Rot. Bonds17

About 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid

2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 170741809) has the molecular formula C29H41N9O8S and a molecular weight of 675.77 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
PubChem CID170741809
Molecular FormulaC29H41N9O8S
Molecular Weight675.77 g/mol
Exact Mass675.28
IUPAC Name2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(CCNC(=O)CC(SC[C@@H](N)C(=O)O)C(=O)O)CC4)cc3OC)c2n1
InChIInChI=1S/C29H41N9O8S/c1-3-46-28-34-24(31)23-25(35-28)38(29(44)33-23)15-18-5-4-17(12-20(18)45-2)14-37-10-8-36(9-11-37)7-6-32-22(39)13-21(27(42)43)47-16-19(30)26(40)41/h4-5,12,19,21H,3,6-11,13-16,30H2,1-2H3,(H,32,39)(H,33,44)(H,40,41)(H,42,43)(H2,31,34,35)/t19-,21?/m1/s1
InChIKeyWLFNGQOJUKUTSI-YMBRHYMPSA-N
XLogP-0.62
TPSA244.25 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
CID 129073268
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
CID 176767198
(2S)-2-amino-3-[4-[(Z)-N-[6-[9-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 178057726
(2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid
CID 145302076
6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741740
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
CID 129073154
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
[4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 170741796
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid (CID 170741809) is 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(CCNC(=O)CC(SC[C@@H](N)C(=O)O)C(=O)O)CC4)cc3OC)c2n1.
What is the InChIKey of 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?
The InChIKey is WLFNGQOJUKUTSI-YMBRHYMPSA-N. The full InChI is InChI=1S/C29H41N9O8S/c1-3-46-28-34-24(31)23-25(35-28)38(29(44)33-23)15-18-5-4-17(12-20(18)45-2)14-37-10-8-36(9-11-37)7-6-32-22(39)13-21(27(42)43)47-16-19(30)26(40)41/h4-5,12,19,21H,3,6-11,13-16,30H2,1-2H3,(H,32,39)(H,33,44)(H,40,41)(H,42,43)(H2,31,34,35)/t19-,21?/m1/s1.
What are the key properties of 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?
2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 675.77 g/mol, XLogP of -0.62, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170741809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).