(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide

C54H90N6O22S3 — CID 54475978

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide
SMILESNC(=O)[C@H](CCCCNC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CCCCCCNC(=O)CCc1ccc(O)cc1)C(=O)[C@H](CCCCNC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H90N6O22S3/c55-50(78)33(10-4-7-22-58-39(67)18-25-84-53-48(76)45(73)42(70)35(28-62)81-53)60(23-8-2-1-5-20-56-37(65)16-13-30-11-14-31(64)15-12-30)51(79)32(59-40(68)19-26-85-54-49(77)46(74)43(71)36(29-63)82-54)9-3-6-21-57-38(66)17-24-83-52-47(75)44(72)41(69)34(27-61)80-52/h11-12,14-15,32-36,41-49,52-54,61-64,69-77H,1-10,13,16-29H2,(H2,55,78)(H,56,65)(H,57,66)(H,58,67)(H,59,68)/t32-,33-,34+,35+,36+,41+,42+,43+,44-,45-,46-,47-,48-,49-,52+,53+,54+/m0/s1
InChIKeyXLPCIOAULJKXJQ-QAETZTJSSA-N
MW1271.53 g/mol
LogP-4.49
Rot. Bonds39

About (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide

(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide (PubChem CID 54475978) has the molecular formula C54H90N6O22S3 and a molecular weight of 1271.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide
PubChem CID54475978
Molecular FormulaC54H90N6O22S3
Molecular Weight1271.53 g/mol
Exact Mass1270.53
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide
SMILESNC(=O)[C@H](CCCCNC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CCCCCCNC(=O)CCc1ccc(O)cc1)C(=O)[C@H](CCCCNC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H90N6O22S3/c55-50(78)33(10-4-7-22-58-39(67)18-25-84-53-48(76)45(73)42(70)35(28-62)81-53)60(23-8-2-1-5-20-56-37(65)16-13-30-11-14-31(64)15-12-30)51(79)32(59-40(68)19-26-85-54-49(77)46(74)43(71)36(29-63)82-54)9-3-6-21-57-38(66)17-24-83-52-47(75)44(72)41(69)34(27-61)80-52/h11-12,14-15,32-36,41-49,52-54,61-64,69-77H,1-10,13,16-29H2,(H2,55,78)(H,56,65)(H,57,66)(H,58,67)(H,59,68)/t32-,33-,34+,35+,36+,41+,42+,43+,44-,45-,46-,47-,48-,49-,52+,53+,54+/m0/s1
InChIKeyXLPCIOAULJKXJQ-QAETZTJSSA-N
XLogP-4.49
TPSA470.48 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.53
LogP ≤ 5-4.49
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide
CID 54583467
(2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
CID 70464797
(2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid
CID 57035602
5-[3-(4-hydroxyphenyl)propanoylamino]pentanamide
CID 130436786
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 159616515
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
3-(4-hydroxyphenyl)-N-[3-[4-[3-[3-(4-hydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
CID 101370520
3-(4-hydroxyphenyl)-N-(4-methylpentyl)propanamide
CID 143274718
benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate
CID 162450740
2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 126745870
(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
CID 10464201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide (CID 54475978) is (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide is NC(=O)[C@H](CCCCNC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CCCCCCNC(=O)CCc1ccc(O)cc1)C(=O)[C@H](CCCCNC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide?
The InChIKey is XLPCIOAULJKXJQ-QAETZTJSSA-N. The full InChI is InChI=1S/C54H90N6O22S3/c55-50(78)33(10-4-7-22-58-39(67)18-25-84-53-48(76)45(73)42(70)35(28-62)81-53)60(23-8-2-1-5-20-56-37(65)16-13-30-11-14-31(64)15-12-30)51(79)32(59-40(68)19-26-85-54-49(77)46(74)43(71)36(29-63)82-54)9-3-6-21-57-38(66)17-24-83-52-47(75)44(72)41(69)34(27-61)80-52/h11-12,14-15,32-36,41-49,52-54,61-64,69-77H,1-10,13,16-29H2,(H2,55,78)(H,56,65)(H,57,66)(H,58,67)(H,59,68)/t32-,33-,34+,35+,36+,41+,42+,43+,44-,45-,46-,47-,48-,49-,52+,53+,54+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide?
(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide has a molecular weight of 1271.53 g/mol, XLogP of -4.49, 39 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide is sourced from PubChem (CID 54475978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).