tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide

C122H209N17O57 — CID 162292044

IUPACtris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
SMILESC=NCC(=O)CNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H53N5O15.3C30H52N4O14/c1-16-23(41)25(43)27(45)31(51-16)49-12-10-34-29(47)19-8-9-20(30(48)35-11-13-50-32-28(46)26(44)24(42)17(2)52-32)37(19)22(40)7-5-4-6-21(39)36-15-18(38)14-33-3;3*1-4-31-19(35)7-5-6-8-20(36)34-17(27(43)32-11-13-45-29-25(41)23(39)21(37)15(2)47-29)9-10-18(34)28(44)33-12-14-46-30-26(42)24(40)22(38)16(3)48-30/h16-17,19-20,23-28,31-32,41-46H,3-15H2,1-2H3,(H,34,47)(H,35,48)(H,36,39);3*15-18,21-26,29-30,37-42H,4-14H2,1-3H3,(H,31,35)(H,32,43)(H,33,44)/t16-,17-,19-,20?,23+,24+,25+,26+,27-,28-,31+,32+;3*15-,16-,17-,18?,21+,22+,23+,24+,25-,26-,29+,30+/m0000/s1
InChIKeyVCOZRVBWPAUVNO-YHWUGXNVSA-N
MW2826.08 g/mol
LogP-16.90
Rot. Bonds67

About tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide

tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide (PubChem CID 162292044) has the molecular formula C122H209N17O57 and a molecular weight of 2826.08 g/mol. Its IUPAC name is tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide.

Molecular Properties

Compound Nametris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
PubChem CID162292044
Molecular FormulaC122H209N17O57
Molecular Weight2826.08 g/mol
Exact Mass2824.40
IUPAC Nametris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
SMILESC=NCC(=O)CNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H53N5O15.3C30H52N4O14/c1-16-23(41)25(43)27(45)31(51-16)49-12-10-34-29(47)19-8-9-20(30(48)35-11-13-50-32-28(46)26(44)24(42)17(2)52-32)37(19)22(40)7-5-4-6-21(39)36-15-18(38)14-33-3;3*1-4-31-19(35)7-5-6-8-20(36)34-17(27(43)32-11-13-45-29-25(41)23(39)21(37)15(2)47-29)9-10-18(34)28(44)33-12-14-46-30-26(42)24(40)22(38)16(3)48-30/h16-17,19-20,23-28,31-32,41-46H,3-15H2,1-2H3,(H,34,47)(H,35,48)(H,36,39);3*15-18,21-26,29-30,37-42H,4-14H2,1-3H3,(H,31,35)(H,32,43)(H,33,44)/t16-,17-,19-,20?,23+,24+,25+,26+,27-,28-,31+,32+;3*15-,16-,17-,18?,21+,22+,23+,24+,25-,26-,29+,30+/m0000/s1
InChIKeyVCOZRVBWPAUVNO-YHWUGXNVSA-N
XLogP-16.90
TPSA1093.07 Ų
H-Bond Donors36
H-Bond Acceptors58
Rotatable Bonds67
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002826.08
LogP ≤ 5-16.90
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1058

Analyze tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide with MolForge

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Related Compounds

(2S,5S)-1-(6-oxoheptanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
CID 122522423
1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
CID 163434845
(3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide
CID 161274922
N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide
CID 159658387
(3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide
CID 118017105
N-ethyl-N',N'-bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]hexanediamide;N-ethyl-N',N'-bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]hexanediamide
CID 157247722
6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide
CID 158476854
bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide
CID 158845044
(3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide
CID 118017125
bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane
CID 158001993
N-ethyl-N'-[(2S)-1-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-1,5-dioxo-5-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]hexanediamide
CID 122519974
7-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-ethylheptanamide
CID 122519984

Frequently Asked Questions

What is the IUPAC name of tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?
The IUPAC name of tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide (CID 162292044) is tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide.
What is the SMILES notation for tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?
The canonical SMILES for tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide is C=NCC(=O)CNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N1C(C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?
The InChIKey is VCOZRVBWPAUVNO-YHWUGXNVSA-N. The full InChI is InChI=1S/C32H53N5O15.3C30H52N4O14/c1-16-23(41)25(43)27(45)31(51-16)49-12-10-34-29(47)19-8-9-20(30(48)35-11-13-50-32-28(46)26(44)24(42)17(2)52-32)37(19)22(40)7-5-4-6-21(39)36-15-18(38)14-33-3;3*1-4-31-19(35)7-5-6-8-20(36)34-17(27(43)32-11-13-45-29-25(41)23(39)21(37)15(2)47-29)9-10-18(34)28(44)33-12-14-46-30-26(42)24(40)22(38)16(3)48-30/h16-17,19-20,23-28,31-32,41-46H,3-15H2,1-2H3,(H,34,47)(H,35,48)(H,36,39);3*15-18,21-26,29-30,37-42H,4-14H2,1-3H3,(H,31,35)(H,32,43)(H,33,44)/t16-,17-,19-,20?,23+,24+,25+,26+,27-,28-,31+,32+;3*15-,16-,17-,18?,21+,22+,23+,24+,25-,26-,29+,30+/m0000/s1.
What are the key properties of tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?
tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide has a molecular weight of 2826.08 g/mol, XLogP of -16.90, 67 rotatable bonds, 36 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for tris((5S)-1-[6-(ethylamino)-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide);(2S)-1-[6-[[3-(methylideneamino)-2-oxopropyl]amino]-6-oxohexanoyl]-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide is sourced from PubChem (CID 162292044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).