(8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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

C87H101F2N17O14 — CID 71582510

IUPAC(8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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
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)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NCc3cc(F)c(O)c(F)c3)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/C87H101F2N17O14/c1-48(90-9)76(108)97-74(86(3,4)5)83(115)103-44-61-39-71(103)81(113)94-68(37-52-19-25-55-15-11-13-17-57(55)31-52)79(111)93-67(78(110)92-41-54-33-65(88)73(107)66(89)34-54)35-50-21-27-63(28-22-50)119-46-59-42-106(101-99-59)62-40-72(104(45-62)84(116)75(87(6,7)8)98-77(109)49(2)91-10)82(114)95-69(38-53-20-26-56-16-12-14-18-58(56)32-53)80(112)96-70(85(117)118)36-51-23-29-64(30-24-51)120-47-60-43-105(61)102-100-60/h11-34,42-43,48-49,61-62,67-72,74-75,90-91,107H,35-41,44-47H2,1-10H3,(H,92,110)(H,93,111)(H,94,113)(H,95,114)(H,96,112)(H,97,108)(H,98,109)(H,117,118)/t48-,49-,61-,62-,67-,68-,69-,70-,71-,72-,74+,75+/m0/s1
InChIKeyJNIBHNBSKGYRMU-DKJPPIGBSA-N
MW1646.87 g/mol
LogP5.50
Rot. Bonds16

About (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 71582510) has the molecular formula C87H101F2N17O14 and a molecular weight of 1646.87 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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.

Molecular Properties

Compound Name(8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 CID71582510
Molecular FormulaC87H101F2N17O14
Molecular Weight1646.87 g/mol
Exact Mass1645.77
IUPAC Name(8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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
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)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NCc3cc(F)c(O)c(F)c3)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/C87H101F2N17O14/c1-48(90-9)76(108)97-74(86(3,4)5)83(115)103-44-61-39-71(103)81(113)94-68(37-52-19-25-55-15-11-13-17-57(55)31-52)79(111)93-67(78(110)92-41-54-33-65(88)73(107)66(89)34-54)35-50-21-27-63(28-22-50)119-46-59-42-106(101-99-59)62-40-72(104(45-62)84(116)75(87(6,7)8)98-77(109)49(2)91-10)82(114)95-69(38-53-20-26-56-16-12-14-18-58(56)32-53)80(112)96-70(85(117)118)36-51-23-29-64(30-24-51)120-47-60-43-105(61)102-100-60/h11-34,42-43,48-49,61-62,67-72,74-75,90-91,107H,35-41,44-47H2,1-10H3,(H,92,110)(H,93,111)(H,94,113)(H,95,114)(H,96,112)(H,97,108)(H,98,109)(H,117,118)/t48-,49-,61-,62-,67-,68-,69-,70-,71-,72-,74+,75+/m0/s1
InChIKeyJNIBHNBSKGYRMU-DKJPPIGBSA-N
XLogP5.50
TPSA405.79 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001646.87
LogP ≤ 55.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 71582510) is (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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](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)NCc3cc(F)c(O)c(F)c3)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,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 JNIBHNBSKGYRMU-DKJPPIGBSA-N. The full InChI is InChI=1S/C87H101F2N17O14/c1-48(90-9)76(108)97-74(86(3,4)5)83(115)103-44-61-39-71(103)81(113)94-68(37-52-19-25-55-15-11-13-17-57(55)31-52)79(111)93-67(78(110)92-41-54-33-65(88)73(107)66(89)34-54)35-50-21-27-63(28-22-50)119-46-59-42-106(101-99-59)62-40-72(104(45-62)84(116)75(87(6,7)8)98-77(109)49(2)91-10)82(114)95-69(38-53-20-26-56-16-12-14-18-58(56)32-53)80(112)96-70(85(117)118)36-51-23-29-64(30-24-51)120-47-60-43-105(61)102-100-60/h11-34,42-43,48-49,61-62,67-72,74-75,90-91,107H,35-41,44-47H2,1-10H3,(H,92,110)(H,93,111)(H,94,113)(H,95,114)(H,96,112)(H,97,108)(H,98,109)(H,117,118)/t48-,49-,61-,62-,67-,68-,69-,70-,71-,72-,74+,75+/m0/s1.
What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 1646.87 g/mol, XLogP of 5.50, 16 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-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 71582510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).