dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate

C82H100N16O14 — CID 122187527

IUPACdimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate
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)OC)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)OC)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C82H100N16O14/c1-47(83-9)71(99)89-69(81(3,4)5)77(105)95-43-59-39-67(95)75(103)85-63(37-51-21-27-53-17-13-15-19-55(53)33-51)73(101)87-65(79(107)109-11)35-49-25-31-62(32-26-49)112-46-58-42-98(94-92-58)60-40-68(96(44-60)78(106)70(82(6,7)8)90-72(100)48(2)84-10)76(104)86-64(38-52-22-28-54-18-14-16-20-56(54)34-52)74(102)88-66(80(108)110-12)36-50-23-29-61(30-24-50)111-45-57-41-97(59)93-91-57/h13-34,41-42,47-48,59-60,63-70,83-84H,35-40,43-46H2,1-12H3,(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H,89,99)(H,90,100)/t47-,48-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1
InChIKeyPOXJBGBDXQUUAJ-QIZBNGIQSA-N
MW1533.80 g/mol
LogP4.47
Rot. Bonds14

About dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate

dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate (PubChem CID 122187527) has the molecular formula C82H100N16O14 and a molecular weight of 1533.80 g/mol. Its IUPAC name is dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate
PubChem CID122187527
Molecular FormulaC82H100N16O14
Molecular Weight1533.80 g/mol
Exact Mass1532.76
IUPAC Namedimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate
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)OC)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)OC)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C82H100N16O14/c1-47(83-9)71(99)89-69(81(3,4)5)77(105)95-43-59-39-67(95)75(103)85-63(37-51-21-27-53-17-13-15-19-55(53)33-51)73(101)87-65(79(107)109-11)35-49-25-31-62(32-26-49)112-46-58-42-98(94-92-58)60-40-68(96(44-60)78(106)70(82(6,7)8)90-72(100)48(2)84-10)76(104)86-64(38-52-22-28-54-18-14-16-20-56(54)34-52)74(102)88-66(80(108)110-12)36-50-23-29-61(30-24-50)111-45-57-41-97(59)93-91-57/h13-34,41-42,47-48,59-60,63-70,83-84H,35-40,43-46H2,1-12H3,(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H,89,99)(H,90,100)/t47-,48-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1
InChIKeyPOXJBGBDXQUUAJ-QIZBNGIQSA-N
XLogP4.47
TPSA371.76 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.80
LogP ≤ 54.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate?
The IUPAC name of dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate (CID 122187527) is dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate.
What is the SMILES notation for dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate?
The canonical SMILES for dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate 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)OC)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)OC)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 dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate?
The InChIKey is POXJBGBDXQUUAJ-QIZBNGIQSA-N. The full InChI is InChI=1S/C82H100N16O14/c1-47(83-9)71(99)89-69(81(3,4)5)77(105)95-43-59-39-67(95)75(103)85-63(37-51-21-27-53-17-13-15-19-55(53)33-51)73(101)87-65(79(107)109-11)35-49-25-31-62(32-26-49)112-46-58-42-98(94-92-58)60-40-68(96(44-60)78(106)70(82(6,7)8)90-72(100)48(2)84-10)76(104)86-64(38-52-22-28-54-18-14-16-20-56(54)34-52)74(102)88-66(80(108)110-12)36-50-23-29-61(30-24-50)111-45-57-41-97(59)93-91-57/h13-34,41-42,47-48,59-60,63-70,83-84H,35-40,43-46H2,1-12H3,(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H,89,99)(H,90,100)/t47-,48-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1.
What are the key properties of dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate?
dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate has a molecular weight of 1533.80 g/mol, XLogP of 4.47, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8S,11S,14S,17S,29S,32S,35S,38S)-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-17,38-dicarboxylate is sourced from PubChem (CID 122187527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).