(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid

C25H42N2O16 — CID 58066991

IUPAC(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid
SMILESCCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)C[C@@H](CC)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C25H42N2O16/c1-3-10(24(40)41)5-14(31)18(22(38)21(37)16(33)9-29)27-17(34)7-13(25(42)43)26-23(39)12(6-11(30)4-2)19(35)20(36)15(32)8-28/h10,12-13,15-16,18-22,28-29,32-33,35-38H,3-9H2,1-2H3,(H,26,39)(H,27,34)(H,40,41)(H,42,43)/t10-,12+,13+,15-,16-,18-,19-,20-,21-,22-/m1/s1
InChIKeyFJCPGAXQXMNEOA-CQIYTQQZSA-N
MW626.61 g/mol
LogP-5.36
Rot. Bonds22

About (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid

(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid (PubChem CID 58066991) has the molecular formula C25H42N2O16 and a molecular weight of 626.61 g/mol. Its IUPAC name is (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid.

Molecular Properties

Compound Name(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid
PubChem CID58066991
Molecular FormulaC25H42N2O16
Molecular Weight626.61 g/mol
Exact Mass626.25
IUPAC Name(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid
SMILESCCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)C[C@@H](CC)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C25H42N2O16/c1-3-10(24(40)41)5-14(31)18(22(38)21(37)16(33)9-29)27-17(34)7-13(25(42)43)26-23(39)12(6-11(30)4-2)19(35)20(36)15(32)8-28/h10,12-13,15-16,18-22,28-29,32-33,35-38H,3-9H2,1-2H3,(H,26,39)(H,27,34)(H,40,41)(H,42,43)/t10-,12+,13+,15-,16-,18-,19-,20-,21-,22-/m1/s1
InChIKeyFJCPGAXQXMNEOA-CQIYTQQZSA-N
XLogP-5.36
TPSA328.78 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 5-5.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid with MolForge

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Related Compounds

(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid
CID 58066973
(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
CID 58066969
2-ethyl-4-oxohexanoic acid
CID 71436970
N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide
CID 90896461
(4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid
CID 58066970
2-(hydroxymethyl)-4-oxohexanoic acid
CID 86044458
4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 3893142
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-propanoylhexanamide
CID 18658603
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 162091892

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid?
The IUPAC name of (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid (CID 58066991) is (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid.
What is the SMILES notation for (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid?
The canonical SMILES for (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid is CCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)C[C@@H](CC)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid?
The InChIKey is FJCPGAXQXMNEOA-CQIYTQQZSA-N. The full InChI is InChI=1S/C25H42N2O16/c1-3-10(24(40)41)5-14(31)18(22(38)21(37)16(33)9-29)27-17(34)7-13(25(42)43)26-23(39)12(6-11(30)4-2)19(35)20(36)15(32)8-28/h10,12-13,15-16,18-22,28-29,32-33,35-38H,3-9H2,1-2H3,(H,26,39)(H,27,34)(H,40,41)(H,42,43)/t10-,12+,13+,15-,16-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid?
(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid has a molecular weight of 626.61 g/mol, XLogP of -5.36, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid is sourced from PubChem (CID 58066991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).