10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid

C82H104N14O15S — CID 123153494

IUPAC10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCCCCC1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)NS(C)(=O)=O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C82H104N14O15S/c1-48(83-9)71(97)89-69(81(3,4)5)78(104)94-44-54-18-16-17-35-110-61-31-25-51(26-32-61)39-66(80(106)107)88-74(100)64(41-53-24-30-56-20-13-15-22-58(56)37-53)87-77(103)68-43-60(46-95(68)79(105)70(82(6,7)8)90-72(98)49(2)84-10)96-45-59(91-93-96)47-111-62-33-27-50(28-34-62)38-65(75(101)92-112(11,108)109)85-73(99)63(86-76(102)67(94)42-54)40-52-23-29-55-19-12-14-21-57(55)36-52/h12-15,19-34,36-37,45,48-49,54,60,63-70,83-84H,16-18,35,38-44,46-47H2,1-11H3,(H,85,99)(H,86,102)(H,87,103)(H,88,100)(H,89,97)(H,90,98)(H,92,101)(H,106,107)
InChIKeyNJIHWRCACTUMBS-UHFFFAOYSA-N
MW1557.88 g/mol
LogP4.73
Rot. Bonds15

About 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid

10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid (PubChem CID 123153494) has the molecular formula C82H104N14O15S and a molecular weight of 1557.88 g/mol. Its IUPAC name is 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid.

Molecular Properties

Compound Name10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid
PubChem CID123153494
Molecular FormulaC82H104N14O15S
Molecular Weight1557.88 g/mol
Exact Mass1556.75
IUPAC Name10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCCCCC1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)NS(C)(=O)=O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C82H104N14O15S/c1-48(83-9)71(97)89-69(81(3,4)5)78(104)94-44-54-18-16-17-35-110-61-31-25-51(26-32-61)39-66(80(106)107)88-74(100)64(41-53-24-30-56-20-13-15-22-58(56)37-53)87-77(103)68-43-60(46-95(68)79(105)70(82(6,7)8)90-72(98)49(2)84-10)96-45-59(91-93-96)47-111-62-33-27-50(28-34-62)38-65(75(101)92-112(11,108)109)85-73(99)63(86-76(102)67(94)42-54)40-52-23-29-55-19-12-14-21-57(55)36-52/h12-15,19-34,36-37,45,48-49,54,60,63-70,83-84H,16-18,35,38-44,46-47H2,1-11H3,(H,85,99)(H,86,102)(H,87,103)(H,88,100)(H,89,97)(H,90,98)(H,92,101)(H,106,107)
InChIKeyNJIHWRCACTUMBS-UHFFFAOYSA-N
XLogP4.73
TPSA388.99 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001557.88
LogP ≤ 54.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?
The IUPAC name of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid (CID 123153494) is 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid.
What is the SMILES notation for 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?
The canonical SMILES for 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCCCCC1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)NS(C)(=O)=O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)C(C)(C)C.
What is the InChIKey of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?
The InChIKey is NJIHWRCACTUMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H104N14O15S/c1-48(83-9)71(97)89-69(81(3,4)5)78(104)94-44-54-18-16-17-35-110-61-31-25-51(26-32-61)39-66(80(106)107)88-74(100)64(41-53-24-30-56-20-13-15-22-58(56)37-53)87-77(103)68-43-60(46-95(68)79(105)70(82(6,7)8)90-72(98)49(2)84-10)96-45-59(91-93-96)47-111-62-33-27-50(28-34-62)38-65(75(101)92-112(11,108)109)85-73(99)63(86-76(102)67(94)42-54)40-52-23-29-55-19-12-14-21-57(55)36-52/h12-15,19-34,36-37,45,48-49,54,60,63-70,83-84H,16-18,35,38-44,46-47H2,1-11H3,(H,85,99)(H,86,102)(H,87,103)(H,88,100)(H,89,97)(H,90,98)(H,92,101)(H,106,107).
What are the key properties of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?
10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid has a molecular weight of 1557.88 g/mol, XLogP of 4.73, 15 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-37-(methylsulfonylcarbamoyl)-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid is sourced from PubChem (CID 123153494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).