(2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid

C47H66N14O10S2 — CID 164996134

IUPAC(2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
SMILESCCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@@H](N)CS(=O)(=O)O)CC3)cc12.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C26H37N7O6S.C21H29N7O4S/c1-5-6-7-20-30-21-17-14-16(8-9-18(17)28-23(27)22(21)31-20)32-10-12-33(13-11-32)24(34)19(15-40(36,37)38)29-25(35)39-26(2,3)4;1-2-3-4-17-25-18-14-11-13(5-6-16(14)24-20(23)19(18)26-17)27-7-9-28(10-8-27)21(29)15(22)12-33(30,31)32/h8-9,14,19H,5-7,10-13,15H2,1-4H3,(H2,27,28)(H,29,35)(H,30,31)(H,36,37,38);5-6,11,15H,2-4,7-10,12,22H2,1H3,(H2,23,24)(H,25,26)(H,30,31,32)/t19-;15-/m00/s1
InChIKeyHOSLFYCRKIJCSX-JLKOHUAHSA-N
MW1051.27 g/mol
LogP3.37
Rot. Bonds15

About (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid

(2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 164996134) has the molecular formula C47H66N14O10S2 and a molecular weight of 1051.27 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
PubChem CID164996134
Molecular FormulaC47H66N14O10S2
Molecular Weight1051.27 g/mol
Exact Mass1050.45
IUPAC Name(2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
SMILESCCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@@H](N)CS(=O)(=O)O)CC3)cc12.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C26H37N7O6S.C21H29N7O4S/c1-5-6-7-20-30-21-17-14-16(8-9-18(17)28-23(27)22(21)31-20)32-10-12-33(13-11-32)24(34)19(15-40(36,37)38)29-25(35)39-26(2,3)4;1-2-3-4-17-25-18-14-11-13(5-6-16(14)24-20(23)19(18)26-17)27-7-9-28(10-8-27)21(29)15(22)12-33(30,31)32/h8-9,14,19H,5-7,10-13,15H2,1-4H3,(H2,27,28)(H,29,35)(H,30,31)(H,36,37,38);5-6,11,15H,2-4,7-10,12,22H2,1H3,(H2,23,24)(H,25,26)(H,30,31,32)/t19-;15-/m00/s1
InChIKeyHOSLFYCRKIJCSX-JLKOHUAHSA-N
XLogP3.37
TPSA355.37 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.27
LogP ≤ 53.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid (CID 164996134) is (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@@H](N)CS(=O)(=O)O)CC3)cc12.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(C(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
The InChIKey is HOSLFYCRKIJCSX-JLKOHUAHSA-N. The full InChI is InChI=1S/C26H37N7O6S.C21H29N7O4S/c1-5-6-7-20-30-21-17-14-16(8-9-18(17)28-23(27)22(21)31-20)32-10-12-33(13-11-32)24(34)19(15-40(36,37)38)29-25(35)39-26(2,3)4;1-2-3-4-17-25-18-14-11-13(5-6-16(14)24-20(23)19(18)26-17)27-7-9-28(10-8-27)21(29)15(22)12-33(30,31)32/h8-9,14,19H,5-7,10-13,15H2,1-4H3,(H2,27,28)(H,29,35)(H,30,31)(H,36,37,38);5-6,11,15H,2-4,7-10,12,22H2,1H3,(H2,23,24)(H,25,26)(H,30,31,32)/t19-;15-/m00/s1.
What are the key properties of (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
(2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 1051.27 g/mol, XLogP of 3.37, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid;(2R)-3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 164996134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).