(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine

C38H60N14O15 — CID 20669167

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(CCCCCCCCN(CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H48N14O8.C6H12O7/c1-25-33-21-29(43(47)48)39(25)17-13-37(14-18-40-26(2)34-22-30(40)44(49)50)11-9-7-5-6-8-10-12-38(15-19-41-27(3)35-23-31(41)45(51)52)16-20-42-28(4)36-24-32(42)46(53)54;7-1-2(8)3(9)4(10)5(11)6(12)13/h21-24H,5-20H2,1-4H3;2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1
InChIKeyKRNFRYBRKCNTBC-IFWQJVLJSA-N
MW952.98 g/mol
LogP0.89
Rot. Bonds30

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine (PubChem CID 20669167) has the molecular formula C38H60N14O15 and a molecular weight of 952.98 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine
PubChem CID20669167
Molecular FormulaC38H60N14O15
Molecular Weight952.98 g/mol
Exact Mass952.44
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(CCCCCCCCN(CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H48N14O8.C6H12O7/c1-25-33-21-29(43(47)48)39(25)17-13-37(14-18-40-26(2)34-22-30(40)44(49)50)11-9-7-5-6-8-10-12-38(15-19-41-27(3)35-23-31(41)45(51)52)16-20-42-28(4)36-24-32(42)46(53)54;7-1-2(8)3(9)4(10)5(11)6(12)13/h21-24H,5-20H2,1-4H3;2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1
InChIKeyKRNFRYBRKCNTBC-IFWQJVLJSA-N
XLogP0.89
TPSA388.77 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.98
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine (CID 20669167) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine is Cc1ncc([N+](=O)[O-])n1CCN(CCCCCCCCN(CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine?
The InChIKey is KRNFRYBRKCNTBC-IFWQJVLJSA-N. The full InChI is InChI=1S/C32H48N14O8.C6H12O7/c1-25-33-21-29(43(47)48)39(25)17-13-37(14-18-40-26(2)34-22-30(40)44(49)50)11-9-7-5-6-8-10-12-38(15-19-41-27(3)35-23-31(41)45(51)52)16-20-42-28(4)36-24-32(42)46(53)54;7-1-2(8)3(9)4(10)5(11)6(12)13/h21-24H,5-20H2,1-4H3;2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine has a molecular weight of 952.98 g/mol, XLogP of 0.89, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;N,N,N',N'-tetrakis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]octane-1,8-diamine is sourced from PubChem (CID 20669167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).