(1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide

C93H127N21O19S2 — CID 130400364

IUPAC(1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@H]2CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC2=O)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
InChIInChI=1S/C93H127N21O19S2/c1-9-11-25-71-86(126)103-63-34-35-78(118)97-36-18-17-24-62(82(122)108-68(42-56-48-135-75-29-16-14-22-60(56)75)90(130)112(8)74(26-12-10-2)93(133)111(71)7)102-84(124)64(41-55-45-98-61-23-15-13-21-59(55)61)104-87(127)72-27-19-37-113(72)91(131)66(39-52(3)4)107-85(125)65(43-57-46-96-51-100-57)105-88(128)73-28-20-38-114(73)92(132)69(44-76(94)116)106-80(120)53(5)110(6)89(129)67(40-54-30-32-58(115)33-31-54)101-79(119)50-134-49-70(109-83(63)123)81(121)99-47-77(95)117/h13-16,21-23,29-33,45-46,48,51-53,62-74,98,115H,9-12,17-20,24-28,34-44,47,49-50H2,1-8H3,(H2,94,116)(H2,95,117)(H,96,100)(H,97,118)(H,99,121)(H,101,119)(H,102,124)(H,103,126)(H,104,127)(H,105,128)(H,106,120)(H,107,125)(H,108,122)(H,109,123)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
InChIKeyGFPJTIISPUGLQZ-KUZRTYEYSA-N
MW1907.30 g/mol
LogP0.66
Rot. Bonds21

About (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide

(1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide (PubChem CID 130400364) has the molecular formula C93H127N21O19S2 and a molecular weight of 1907.30 g/mol. Its IUPAC name is (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide.

Molecular Properties

Compound Name(1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide
PubChem CID130400364
Molecular FormulaC93H127N21O19S2
Molecular Weight1907.30 g/mol
Exact Mass1905.91
IUPAC Name(1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@H]2CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC2=O)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
InChIInChI=1S/C93H127N21O19S2/c1-9-11-25-71-86(126)103-63-34-35-78(118)97-36-18-17-24-62(82(122)108-68(42-56-48-135-75-29-16-14-22-60(56)75)90(130)112(8)74(26-12-10-2)93(133)111(71)7)102-84(124)64(41-55-45-98-61-23-15-13-21-59(55)61)104-87(127)72-27-19-37-113(72)91(131)66(39-52(3)4)107-85(125)65(43-57-46-96-51-100-57)105-88(128)73-28-20-38-114(73)92(132)69(44-76(94)116)106-80(120)53(5)110(6)89(129)67(40-54-30-32-58(115)33-31-54)101-79(119)50-134-49-70(109-83(63)123)81(121)99-47-77(95)117/h13-16,21-23,29-33,45-46,48,51-53,62-74,98,115H,9-12,17-20,24-28,34-44,47,49-50H2,1-8H3,(H2,94,116)(H2,95,117)(H,96,100)(H,97,118)(H,99,121)(H,101,119)(H,102,124)(H,103,126)(H,104,127)(H,105,128)(H,106,120)(H,107,125)(H,108,122)(H,109,123)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
InChIKeyGFPJTIISPUGLQZ-KUZRTYEYSA-N
XLogP0.66
TPSA572.53 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.30
LogP ≤ 50.66
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Analyze (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide?
The IUPAC name of (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide (CID 130400364) is (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide.
What is the SMILES notation for (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide?
The canonical SMILES for (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@H]2CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC2=O)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.
What is the InChIKey of (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide?
The InChIKey is GFPJTIISPUGLQZ-KUZRTYEYSA-N. The full InChI is InChI=1S/C93H127N21O19S2/c1-9-11-25-71-86(126)103-63-34-35-78(118)97-36-18-17-24-62(82(122)108-68(42-56-48-135-75-29-16-14-22-60(56)75)90(130)112(8)74(26-12-10-2)93(133)111(71)7)102-84(124)64(41-55-45-98-61-23-15-13-21-59(55)61)104-87(127)72-27-19-37-113(72)91(131)66(39-52(3)4)107-85(125)65(43-57-46-96-51-100-57)105-88(128)73-28-20-38-114(73)92(132)69(44-76(94)116)106-80(120)53(5)110(6)89(129)67(40-54-30-32-58(115)33-31-54)101-79(119)50-134-49-70(109-83(63)123)81(121)99-47-77(95)117/h13-16,21-23,29-33,45-46,48,51-53,62-74,98,115H,9-12,17-20,24-28,34-44,47,49-50H2,1-8H3,(H2,94,116)(H2,95,117)(H,96,100)(H,97,118)(H,99,121)(H,101,119)(H,102,124)(H,103,126)(H,104,127)(H,105,128)(H,106,120)(H,107,125)(H,108,122)(H,109,123)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1.
What are the key properties of (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide?
(1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide has a molecular weight of 1907.30 g/mol, XLogP of 0.66, 21 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,13S,16S,19S,25S,28S,31S,37R,40S,43S,46S,49S)-N,25-bis(2-amino-2-oxoethyl)-49-(1-benzothiophen-3-ylmethyl)-43,46-dibutyl-31-[(4-hydroxyphenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-28,29,44,47-tetramethyl-13-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,39,42,45,48,51,57-pentadecaoxo-35-thia-2,5,11,14,17,23,26,29,32,38,41,44,47,50,56-pentadecazatetracyclo[38.11.8.07,11.019,23]nonapentacontane-37-carboxamide is sourced from PubChem (CID 130400364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).