(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide

C82H104N18O16S2 — CID 118700153

IUPAC(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide
SMILESCN[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](C(=O)NS(C)(=O)=O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(C)(=O)=O)Cc3ccc(cc3)OCC3=CN2NN3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C82H104N18O16S2/c1-47(83-9)71(101)89-69(81(3,4)5)79(109)97-43-59-39-67(97)77(107)87-63(37-51-21-27-53-17-13-15-19-55(53)33-51)73(103)85-65(75(105)93-117(11,111)112)35-49-25-31-62(32-26-49)116-46-58-42-100(96-92-58)60-40-68(98(44-60)80(110)70(82(6,7)8)90-72(102)48(2)84-10)78(108)88-64(38-52-22-28-54-18-14-16-20-56(54)34-52)74(104)86-66(76(106)94-118(12,113)114)36-50-23-29-61(30-24-50)115-45-57-41-99(59)95-91-57/h13-34,41-42,47-48,59-60,63-70,83-84,91,95H,35-40,43-46H2,1-12H3,(H,85,103)(H,86,104)(H,87,107)(H,88,108)(H,89,101)(H,90,102)(H,93,105)(H,94,106)/t47-,48-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1
InChIKeyYCMFAPRBLOIDTB-QIZBNGIQSA-N
MW1661.98 g/mol
LogP1.47
Rot. Bonds16

About (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide (PubChem CID 118700153) has the molecular formula C82H104N18O16S2 and a molecular weight of 1661.98 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide.

Molecular Properties

Compound Name(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide
PubChem CID118700153
Molecular FormulaC82H104N18O16S2
Molecular Weight1661.98 g/mol
Exact Mass1660.73
IUPAC Name(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide
SMILESCN[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](C(=O)NS(C)(=O)=O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(C)(=O)=O)Cc3ccc(cc3)OCC3=CN2NN3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C82H104N18O16S2/c1-47(83-9)71(101)89-69(81(3,4)5)79(109)97-43-59-39-67(97)77(107)87-63(37-51-21-27-53-17-13-15-19-55(53)33-51)73(103)85-65(75(105)93-117(11,111)112)35-49-25-31-62(32-26-49)116-46-58-42-100(96-92-58)60-40-68(98(44-60)80(110)70(82(6,7)8)90-72(102)48(2)84-10)78(108)88-64(38-52-22-28-54-18-14-16-20-56(54)34-52)74(104)86-66(76(106)94-118(12,113)114)36-50-23-29-61(30-24-50)115-45-57-41-99(59)95-91-57/h13-34,41-42,47-48,59-60,63-70,83-84,91,95H,35-40,43-46H2,1-12H3,(H,85,103)(H,86,104)(H,87,107)(H,88,108)(H,89,101)(H,90,102)(H,93,105)(H,94,106)/t47-,48-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1
InChIKeyYCMFAPRBLOIDTB-QIZBNGIQSA-N
XLogP1.47
TPSA442.23 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.98
LogP ≤ 51.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide?
The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide (CID 118700153) is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide.
What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide?
The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide 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](C(=O)NS(C)(=O)=O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(C)(=O)=O)Cc3ccc(cc3)OCC3=CN2NN3)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,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide?
The InChIKey is YCMFAPRBLOIDTB-QIZBNGIQSA-N. The full InChI is InChI=1S/C82H104N18O16S2/c1-47(83-9)71(101)89-69(81(3,4)5)79(109)97-43-59-39-67(97)77(107)87-63(37-51-21-27-53-17-13-15-19-55(53)33-51)73(103)85-65(75(105)93-117(11,111)112)35-49-25-31-62(32-26-49)116-46-58-42-100(96-92-58)60-40-68(98(44-60)80(110)70(82(6,7)8)90-72(102)48(2)84-10)78(108)88-64(38-52-22-28-54-18-14-16-20-56(54)34-52)74(104)86-66(76(106)94-118(12,113)114)36-50-23-29-61(30-24-50)115-45-57-41-99(59)95-91-57/h13-34,41-42,47-48,59-60,63-70,83-84,91,95H,35-40,43-46H2,1-12H3,(H,85,103)(H,86,104)(H,87,107)(H,88,108)(H,89,101)(H,90,102)(H,93,105)(H,94,106)/t47-,48-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1.
What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide?
(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide has a molecular weight of 1661.98 g/mol, XLogP of 1.47, 16 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,38-N-bis(methylsulfonyl)-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),40(44),41,47-nonaene-17,38-dicarboxamide is sourced from PubChem (CID 118700153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).