(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

C44H61N9O7 — CID 178057726

IUPAC(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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)CCN(C(=O)CCCCCO/N=C(/C)c4ccc(C[C@H](N)C(=O)O)cc4)CC5)cc3OC)c2n1
InChIInChI=1S/C44H61N9O7/c1-4-5-24-59-42-48-39(46)38-40(49-42)53(43(57)47-38)29-34-15-12-32(27-36(34)58-3)28-51-20-16-44(17-21-51)18-22-52(23-19-44)37(54)9-7-6-8-25-60-50-30(2)33-13-10-31(11-14-33)26-35(45)41(55)56/h10-15,27,35H,4-9,16-26,28-29,45H2,1-3H3,(H,47,57)(H,55,56)(H2,46,48,49)/b50-30-/t35-/m0/s1
InChIKeyQDRGXDREEDLWDG-JJIGSOOKSA-N
MW828.03 g/mol
LogP5.10
Rot. Bonds20

About (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

(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 (PubChem CID 178057726) has the molecular formula C44H61N9O7 and a molecular weight of 828.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178057726
Molecular FormulaC44H61N9O7
Molecular Weight828.03 g/mol
Exact Mass827.47
IUPAC Name(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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)CCN(C(=O)CCCCCO/N=C(/C)c4ccc(C[C@H](N)C(=O)O)cc4)CC5)cc3OC)c2n1
InChIInChI=1S/C44H61N9O7/c1-4-5-24-59-42-48-39(46)38-40(49-42)53(43(57)47-38)29-34-15-12-32(27-36(34)58-3)28-51-20-16-44(17-21-51)18-22-52(23-19-44)37(54)9-7-6-8-25-60-50-30(2)33-13-10-31(11-14-33)26-35(45)41(55)56/h10-15,27,35H,4-9,16-26,28-29,45H2,1-3H3,(H,47,57)(H,55,56)(H2,46,48,49)/b50-30-/t35-/m0/s1
InChIKeyQDRGXDREEDLWDG-JJIGSOOKSA-N
XLogP5.10
TPSA216.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.03
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 178057771
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
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
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
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
CID 176767198
[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 169002253
4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
CID 11620313
(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide
CID 169002266
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate
CID 178057860

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)CCN(C(=O)CCCCCO/N=C(/C)c4ccc(C[C@H](N)C(=O)O)cc4)CC5)cc3OC)c2n1.
What is the InChIKey of (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?
The InChIKey is QDRGXDREEDLWDG-JJIGSOOKSA-N. The full InChI is InChI=1S/C44H61N9O7/c1-4-5-24-59-42-48-39(46)38-40(49-42)53(43(57)47-38)29-34-15-12-32(27-36(34)58-3)28-51-20-16-44(17-21-51)18-22-52(23-19-44)37(54)9-7-6-8-25-60-50-30(2)33-13-10-31(11-14-33)26-35(45)41(55)56/h10-15,27,35H,4-9,16-26,28-29,45H2,1-3H3,(H,47,57)(H,55,56)(H2,46,48,49)/b50-30-/t35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 828.03 g/mol, XLogP of 5.10, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178057726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).