S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate

C36H55N5O10S — CID 102485866

IUPACS-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1N2C(=O)SCC(=O)NCCCCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C36H55N5O10S/c1-5-39(6-2)23-13-15-25-28(19-23)51-29-20-24(40(7-3)8-4)14-16-26(29)41(25)36(50)52-22-30(44)37-17-11-9-10-12-18-38-35(49)34(48)33(47)32(46)31(45)27(43)21-42/h13-16,19-20,27,31-34,42-43,45-48H,5-12,17-18,21-22H2,1-4H3,(H,37,44)(H,38,49)/t27-,31-,32+,33-,34-/m1/s1
InChIKeyJVTRIISHLFNLOA-CPDSMYKJSA-N
MW749.93 g/mol
LogP2.07
Rot. Bonds21

About S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate

S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate (PubChem CID 102485866) has the molecular formula C36H55N5O10S and a molecular weight of 749.93 g/mol. Its IUPAC name is S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate.

Molecular Properties

Compound NameS-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate
PubChem CID102485866
Molecular FormulaC36H55N5O10S
Molecular Weight749.93 g/mol
Exact Mass749.37
IUPAC NameS-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1N2C(=O)SCC(=O)NCCCCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C36H55N5O10S/c1-5-39(6-2)23-13-15-25-28(19-23)51-29-20-24(40(7-3)8-4)14-16-26(29)41(25)36(50)52-22-30(44)37-17-11-9-10-12-18-38-35(49)34(48)33(47)32(46)31(45)27(43)21-42/h13-16,19-20,27,31-34,42-43,45-48H,5-12,17-18,21-22H2,1-4H3,(H,37,44)(H,38,49)/t27-,31-,32+,33-,34-/m1/s1
InChIKeyJVTRIISHLFNLOA-CPDSMYKJSA-N
XLogP2.07
TPSA215.60 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.93
LogP ≤ 52.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
3,7-bis(diethylamino)-N,N-diethylphenoxazine-10-carboxamide
CID 102485913
(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
(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
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate
CID 11259695
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
acridin-9-yl-[3,7-bis(diethylamino)phenoxazin-10-yl]methanone
CID 87780768
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide
CID 158471887

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate?
The IUPAC name of S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate (CID 102485866) is S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate.
What is the SMILES notation for S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate?
The canonical SMILES for S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1N2C(=O)SCC(=O)NCCCCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate?
The InChIKey is JVTRIISHLFNLOA-CPDSMYKJSA-N. The full InChI is InChI=1S/C36H55N5O10S/c1-5-39(6-2)23-13-15-25-28(19-23)51-29-20-24(40(7-3)8-4)14-16-26(29)41(25)36(50)52-22-30(44)37-17-11-9-10-12-18-38-35(49)34(48)33(47)32(46)31(45)27(43)21-42/h13-16,19-20,27,31-34,42-43,45-48H,5-12,17-18,21-22H2,1-4H3,(H,37,44)(H,38,49)/t27-,31-,32+,33-,34-/m1/s1.
What are the key properties of S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate?
S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate has a molecular weight of 749.93 g/mol, XLogP of 2.07, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]hexylamino]-2-oxoethyl] 3,7-bis(diethylamino)phenoxazine-10-carbothioate is sourced from PubChem (CID 102485866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).