3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide

C30H52N6O22 — CID 134457083

IUPAC3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide
SMILESNc1nc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CO)c(N)nc1C(=O)NC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO
InChIInChI=1S/C30H52N6O22/c31-25-13(27(53)33-1-7(41)15(45)23(9(43)3-37)57-29-21(51)19(49)17(47)11(5-39)55-29)35-26(32)14(36-25)28(54)34-2-8(42)16(46)24(10(44)4-38)58-30-22(52)20(50)18(48)12(6-40)56-30/h7-12,15-24,29-30,37-52H,1-6H2,(H2,32,35)(H2,31,36)(H,33,53)(H,34,54)/t7-,8-,9?,10?,11+,12+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+,29-,30-/m0/s1
InChIKeyFRJMOJOCUJTWFB-AVUDQJKRSA-N
MW848.77 g/mol
LogP-12.38
Rot. Bonds20

About 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide

3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide (PubChem CID 134457083) has the molecular formula C30H52N6O22 and a molecular weight of 848.77 g/mol. Its IUPAC name is 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

Compound Name3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide
PubChem CID134457083
Molecular FormulaC30H52N6O22
Molecular Weight848.77 g/mol
Exact Mass848.31
IUPAC Name3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide
SMILESNc1nc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CO)c(N)nc1C(=O)NC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO
InChIInChI=1S/C30H52N6O22/c31-25-13(27(53)33-1-7(41)15(45)23(9(43)3-37)57-29-21(51)19(49)17(47)11(5-39)55-29)35-26(32)14(36-25)28(54)34-2-8(42)16(46)24(10(44)4-38)58-30-22(52)20(50)18(48)12(6-40)56-30/h7-12,15-24,29-30,37-52H,1-6H2,(H2,32,35)(H2,31,36)(H,33,53)(H,34,54)/t7-,8-,9?,10?,11+,12+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+,29-,30-/m0/s1
InChIKeyFRJMOJOCUJTWFB-AVUDQJKRSA-N
XLogP-12.38
TPSA496.62 Ų
H-Bond Donors20
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.77
LogP ≤ 5-12.38
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1026

Analyze 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide with MolForge

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Related Compounds

3,6-diamino-2-N,5-N-bis[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide
CID 138736672
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734
(1S,2R,4S)-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 101155930
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(114C)hexanal
CID 90473893

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide?
The IUPAC name of 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide (CID 134457083) is 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide.
What is the SMILES notation for 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide?
The canonical SMILES for 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide is Nc1nc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CO)c(N)nc1C(=O)NC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO.
What is the InChIKey of 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide?
The InChIKey is FRJMOJOCUJTWFB-AVUDQJKRSA-N. The full InChI is InChI=1S/C30H52N6O22/c31-25-13(27(53)33-1-7(41)15(45)23(9(43)3-37)57-29-21(51)19(49)17(47)11(5-39)55-29)35-26(32)14(36-25)28(54)34-2-8(42)16(46)24(10(44)4-38)58-30-22(52)20(50)18(48)12(6-40)56-30/h7-12,15-24,29-30,37-52H,1-6H2,(H2,32,35)(H2,31,36)(H,33,53)(H,34,54)/t7-,8-,9?,10?,11+,12+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+,29-,30-/m0/s1.
What are the key properties of 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide?
3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide has a molecular weight of 848.77 g/mol, XLogP of -12.38, 20 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-N,5-N-bis[(2S,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 134457083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).