(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-38-(1H-tetrazol-5-yl)-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

C80H96N20O12 — CID 71582516

IUPAC(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-38-(1H-tetrazol-5-yl)-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](c3nnn[nH]3)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/C80H96N20O12/c1-45(81-9)70(101)87-67(79(3,4)5)76(107)97-41-57-37-65(97)74(105)84-62(35-49-19-25-51-15-11-13-17-53(51)31-49)72(103)83-61(69-91-93-94-92-69)33-47-21-27-59(28-22-47)111-43-55-39-100(95-89-55)58-38-66(98(42-58)77(108)68(80(6,7)8)88-71(102)46(2)82-10)75(106)85-63(36-50-20-26-52-16-12-14-18-54(52)32-50)73(104)86-64(78(109)110)34-48-23-29-60(30-24-48)112-44-56-40-99(57)96-90-56/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,103)(H,84,105)(H,85,106)(H,86,104)(H,87,101)(H,88,102)(H,109,110)(H,91,92,93,94)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1
InChIKeyPLDUDEQXBMTUNT-IJLYYPGQSA-N
MW1529.78 g/mol
LogP4.09
Rot. Bonds14

About (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-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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 71582516) has the molecular formula C80H96N20O12 and a molecular weight of 1529.78 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]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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 CID71582516
Molecular FormulaC80H96N20O12
Molecular Weight1529.78 g/mol
Exact Mass1528.75
IUPAC Name(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-38-(1H-tetrazol-5-yl)-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](c3nnn[nH]3)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/C80H96N20O12/c1-45(81-9)70(101)87-67(79(3,4)5)76(107)97-41-57-37-65(97)74(105)84-62(35-49-19-25-51-15-11-13-17-53(51)31-49)72(103)83-61(69-91-93-94-92-69)33-47-21-27-59(28-22-47)111-43-55-39-100(95-89-55)58-38-66(98(42-58)77(108)68(80(6,7)8)88-71(102)46(2)82-10)75(106)85-63(36-50-20-26-52-16-12-14-18-54(52)32-50)73(104)86-64(78(109)110)34-48-23-29-60(30-24-48)112-44-56-40-99(57)96-90-56/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,103)(H,84,105)(H,85,106)(H,86,104)(H,87,101)(H,88,102)(H,109,110)(H,91,92,93,94)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1
InChIKeyPLDUDEQXBMTUNT-IJLYYPGQSA-N
XLogP4.09
TPSA410.92 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.78
LogP ≤ 54.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (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-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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 71582516) is (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-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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](c3nnn[nH]3)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)-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-38-(1H-tetrazol-5-yl)-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 PLDUDEQXBMTUNT-IJLYYPGQSA-N. The full InChI is InChI=1S/C80H96N20O12/c1-45(81-9)70(101)87-67(79(3,4)5)76(107)97-41-57-37-65(97)74(105)84-62(35-49-19-25-51-15-11-13-17-53(51)31-49)72(103)83-61(69-91-93-94-92-69)33-47-21-27-59(28-22-47)111-43-55-39-100(95-89-55)58-38-66(98(42-58)77(108)68(80(6,7)8)88-71(102)46(2)82-10)75(106)85-63(36-50-20-26-52-16-12-14-18-54(52)32-50)73(104)86-64(78(109)110)34-48-23-29-60(30-24-48)112-44-56-40-99(57)96-90-56/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,103)(H,84,105)(H,85,106)(H,86,104)(H,87,101)(H,88,102)(H,109,110)(H,91,92,93,94)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/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]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(1H-tetrazol-5-yl)-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)-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-38-(1H-tetrazol-5-yl)-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 1529.78 g/mol, XLogP of 4.09, 14 rotatable bonds, 10 hydrogen bond donors, and 22 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]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(1H-tetrazol-5-yl)-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 71582516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).