About (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid
(8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid (PubChem CID 122187529) has the molecular formula C82H101N17O14S
and a molecular weight of 1580.88 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?
The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid (CID 122187529) is (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid.
What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?
The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](NS(=O)(=O)C1CC1)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.
What is the InChIKey of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?
The InChIKey is RYRYGNPJFADJKJ-LVNSCNRQSA-N. The full InChI is InChI=1S/C82H101N17O14S/c1-47(83-9)72(100)89-70(81(3,4)5)78(106)96-43-59-39-67(96)76(104)85-64(36-51-19-25-53-15-11-13-17-55(53)33-51)74(102)87-66(80(108)109)35-49-21-27-61(28-22-49)112-45-57-41-99(94-91-57)60-40-68(97(44-60)79(107)71(82(6,7)8)90-73(101)48(2)84-10)77(105)86-65(37-52-20-26-54-16-12-14-18-56(54)34-52)75(103)88-69(93-114(110,111)63-31-32-63)38-50-23-29-62(30-24-50)113-46-58-42-98(59)95-92-58/h11-30,33-34,41-42,47-48,59-60,63-71,83-84,93H,31-32,35-40,43-46H2,1-10H3,(H,85,104)(H,86,105)(H,87,102)(H,88,103)(H,89,100)(H,90,101)(H,108,109)/t47-,48-,59-,60-,64-,65-,66-,67-,68-,69+,70+,71+/m0/s1.
What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?
(8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid has a molecular weight of 1580.88 g/mol, XLogP of 4.24, 16 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S,17S,29S,32S,35S,38R)-38-(cyclopropylsulfonylamino)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid is sourced from PubChem (CID 122187529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).