(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C23H45N3O13 — CID 91616464

IUPAC(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
SMILESC[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](C)CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C23H45N3O13/c1-11(3-5-17(33)24-7-13(29)19(35)21(37)15(31)9-27)23(39)26-12(2)4-6-18(34)25-8-14(30)20(36)22(38)16(32)10-28/h11-16,19-22,27-32,35-38H,3-10H2,1-2H3,(H,24,33)(H,25,34)(H,26,39)/t11-,12+,13+,14-,15-,16+,19-,20+,21-,22+/m0/s1
InChIKeyKZKZDTXHBGYASH-WRPGGODMSA-N
MW571.62 g/mol
LogP-6.21
Rot. Bonds20

About (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 91616464) has the molecular formula C23H45N3O13 and a molecular weight of 571.62 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
PubChem CID91616464
Molecular FormulaC23H45N3O13
Molecular Weight571.62 g/mol
Exact Mass571.30
IUPAC Name(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
SMILESC[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](C)CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C23H45N3O13/c1-11(3-5-17(33)24-7-13(29)19(35)21(37)15(31)9-27)23(39)26-12(2)4-6-18(34)25-8-14(30)20(36)22(38)16(32)10-28/h11-16,19-22,27-32,35-38H,3-10H2,1-2H3,(H,24,33)(H,25,34)(H,26,39)/t11-,12+,13+,14-,15-,16+,19-,20+,21-,22+/m0/s1
InChIKeyKZKZDTXHBGYASH-WRPGGODMSA-N
XLogP-6.21
TPSA289.60 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 5-6.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide with MolForge

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Related Compounds

N,2-dimethyl-N'-(2,3,4,5-tetrahydroxypentyl)pentanediamide
CID 176836986
(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 91597502
(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 177094516
4,4-dimethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
CID 155358754
5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 155426705
2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 166658177
5-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 11079412
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
ethane;5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 171849271
potassium;carbanide;[1-carboxy-4-oxo-4-(2,3,4,5,6-pentahydroxyhexylamino)butyl]azanide
CID 172602423
(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
CID 146394062
(2S)-N-methyl-2-(methylamino)-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
CID 59197821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
The IUPAC name of (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 91616464) is (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.
What is the SMILES notation for (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
The canonical SMILES for (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is C[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](C)CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
The InChIKey is KZKZDTXHBGYASH-WRPGGODMSA-N. The full InChI is InChI=1S/C23H45N3O13/c1-11(3-5-17(33)24-7-13(29)19(35)21(37)15(31)9-27)23(39)26-12(2)4-6-18(34)25-8-14(30)20(36)22(38)16(32)10-28/h11-16,19-22,27-32,35-38H,3-10H2,1-2H3,(H,24,33)(H,25,34)(H,26,39)/t11-,12+,13+,14-,15-,16+,19-,20+,21-,22+/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 571.62 g/mol, XLogP of -6.21, 20 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 91616464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).