(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H49N9O14 — CID 170429950

IUPAC(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CN)N2C(=O)C=CC2=O)c1
InChIInChI=1S/C41H49N9O14/c1-4-48(17-26-47-30-31(49(26)19-41(2,3)61)21-7-5-6-8-22(21)46-36(30)43)40(60)62-18-20-9-10-25(63-39-34(56)32(54)33(55)35(64-39)38(58)59)23(15-20)45-27(51)13-14-44-37(57)24(16-42)50-28(52)11-12-29(50)53/h5-12,15,24,32-35,39,54-56,61H,4,13-14,16-19,42H2,1-3H3,(H2,43,46)(H,44,57)(H,45,51)(H,58,59)/t24?,32-,33-,34+,35-,39+/m0/s1
InChIKeyYLZFKNKRXVKFSS-ZRBDLILLSA-N
MW891.89 g/mol
LogP-0.94
Rot. Bonds17

About (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170429950) has the molecular formula C41H49N9O14 and a molecular weight of 891.89 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID170429950
Molecular FormulaC41H49N9O14
Molecular Weight891.89 g/mol
Exact Mass891.34
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CN)N2C(=O)C=CC2=O)c1
InChIInChI=1S/C41H49N9O14/c1-4-48(17-26-47-30-31(49(26)19-41(2,3)61)21-7-5-6-8-22(21)46-36(30)43)40(60)62-18-20-9-10-25(63-39-34(56)32(54)33(55)35(64-39)38(58)59)23(15-20)45-27(51)13-14-44-37(57)24(16-42)50-28(52)11-12-29(50)53/h5-12,15,24,32-35,39,54-56,61H,4,13-14,16-19,42H2,1-3H3,(H2,43,46)(H,44,57)(H,45,51)(H,58,59)/t24?,32-,33-,34+,35-,39+/m0/s1
InChIKeyYLZFKNKRXVKFSS-ZRBDLILLSA-N
XLogP-0.94
TPSA344.55 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.89
LogP ≤ 5-0.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170429950) is (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CN)N2C(=O)C=CC2=O)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YLZFKNKRXVKFSS-ZRBDLILLSA-N. The full InChI is InChI=1S/C41H49N9O14/c1-4-48(17-26-47-30-31(49(26)19-41(2,3)61)21-7-5-6-8-22(21)46-36(30)43)40(60)62-18-20-9-10-25(63-39-34(56)32(54)33(55)35(64-39)38(58)59)23(15-20)45-27(51)13-14-44-37(57)24(16-42)50-28(52)11-12-29(50)53/h5-12,15,24,32-35,39,54-56,61H,4,13-14,16-19,42H2,1-3H3,(H2,43,46)(H,44,57)(H,45,51)(H,58,59)/t24?,32-,33-,34+,35-,39+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 891.89 g/mol, XLogP of -0.94, 17 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170429950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).