(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide

C46H88N10O28 — CID 102354961

IUPAC(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(CCN(CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H88N10O28/c57-19-23(61)31(69)35(73)39(77)43(81)51-9-5-47-27(65)1-13-55(14-2-28(66)48-6-10-52-44(82)40(78)36(74)32(70)24(62)20-58)17-18-56(15-3-29(67)49-7-11-53-45(83)41(79)37(75)33(71)25(63)21-59)16-4-30(68)50-8-12-54-46(84)42(80)38(76)34(72)26(64)22-60/h23-26,31-42,57-64,69-80H,1-22H2,(H,47,65)(H,48,66)(H,49,67)(H,50,68)(H,51,81)(H,52,82)(H,53,83)(H,54,84)/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-/m1/s1
InChIKeyJIODWBIYYMEDKV-PXBSRPJYSA-N
MW1229.25 g/mol
LogP-18.18
Rot. Bonds47

About (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 102354961) has the molecular formula C46H88N10O28 and a molecular weight of 1229.25 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID102354961
Molecular FormulaC46H88N10O28
Molecular Weight1229.25 g/mol
Exact Mass1228.58
IUPAC Name(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(CCN(CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H88N10O28/c57-19-23(61)31(69)35(73)39(77)43(81)51-9-5-47-27(65)1-13-55(14-2-28(66)48-6-10-52-44(82)40(78)36(74)32(70)24(62)20-58)17-18-56(15-3-29(67)49-7-11-53-45(83)41(79)37(75)33(71)25(63)21-59)16-4-30(68)50-8-12-54-46(84)42(80)38(76)34(72)26(64)22-60/h23-26,31-42,57-64,69-80H,1-22H2,(H,47,65)(H,48,66)(H,49,67)(H,50,68)(H,51,81)(H,52,82)(H,53,83)(H,54,84)/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-/m1/s1
InChIKeyJIODWBIYYMEDKV-PXBSRPJYSA-N
XLogP-18.18
TPSA643.88 Ų
H-Bond Donors28
H-Bond Acceptors30
Rotatable Bonds47
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.25
LogP ≤ 5-18.18
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]decanamide
CID 57405064
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]tetradecanamide
CID 57405062
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
N-[2-[2-(1,2,3,4,5,6-hexahydroxyhexylamino)ethyl-methylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 143162237

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 102354961) is (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide is O=C(CCN(CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCC(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is JIODWBIYYMEDKV-PXBSRPJYSA-N. The full InChI is InChI=1S/C46H88N10O28/c57-19-23(61)31(69)35(73)39(77)43(81)51-9-5-47-27(65)1-13-55(14-2-28(66)48-6-10-52-44(82)40(78)36(74)32(70)24(62)20-58)17-18-56(15-3-29(67)49-7-11-53-45(83)41(79)37(75)33(71)25(63)21-59)16-4-30(68)50-8-12-54-46(84)42(80)38(76)34(72)26(64)22-60/h23-26,31-42,57-64,69-80H,1-22H2,(H,47,65)(H,48,66)(H,49,67)(H,50,68)(H,51,81)(H,52,82)(H,53,83)(H,54,84)/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 1229.25 g/mol, XLogP of -18.18, 47 rotatable bonds, 28 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 102354961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).