(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

C85H105N13O17S2 — CID 71460000

IUPAC(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
SMILESCC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIInChI=1S/C85H105N13O17S2/c1-50(2)87-46-58-29-27-57(28-30-58)44-66-79(108)97-73(51(3)100)83(112)94-67(43-56-22-12-7-13-23-56)80(109)98-74(52(4)101)84(113)95-69(47-99)81(110)96-71(85(114)115)49-117-116-48-70(88-72(103)38-34-53-32-36-62(102)37-33-53)82(111)89-63(26-16-17-39-86)75(104)90-64(41-54-18-8-5-9-19-54)76(105)91-65(42-55-20-10-6-11-21-55)77(106)93-68(78(107)92-66)45-59-31-35-60-24-14-15-25-61(60)40-59/h5-15,18-25,27-33,35-37,40,50-52,63-71,73-74,87,99-102H,16-17,26,34,38-39,41-49,86H2,1-4H3,(H,88,103)(H,89,111)(H,90,104)(H,91,105)(H,92,107)(H,93,106)(H,94,112)(H,95,113)(H,96,110)(H,97,108)(H,98,109)(H,114,115)/t51-,52-,63+,64+,65+,66+,67+,68-,69+,70-,71+,73-,74+/m1/s1
InChIKeyHSEUREIITKFFDC-GVZGATEGSA-N
MW1644.98 g/mol
LogP1.88
Rot. Bonds25

About (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid (PubChem CID 71460000) has the molecular formula C85H105N13O17S2 and a molecular weight of 1644.98 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
PubChem CID71460000
Molecular FormulaC85H105N13O17S2
Molecular Weight1644.98 g/mol
Exact Mass1643.72
IUPAC Name(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
SMILESCC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIInChI=1S/C85H105N13O17S2/c1-50(2)87-46-58-29-27-57(28-30-58)44-66-79(108)97-73(51(3)100)83(112)94-67(43-56-22-12-7-13-23-56)80(109)98-74(52(4)101)84(113)95-69(47-99)81(110)96-71(85(114)115)49-117-116-48-70(88-72(103)38-34-53-32-36-62(102)37-33-53)82(111)89-63(26-16-17-39-86)75(104)90-64(41-54-18-8-5-9-19-54)76(105)91-65(42-55-20-10-6-11-21-55)77(106)93-68(78(107)92-66)45-59-31-35-60-24-14-15-25-61(60)40-59/h5-15,18-25,27-33,35-37,40,50-52,63-71,73-74,87,99-102H,16-17,26,34,38-39,41-49,86H2,1-4H3,(H,88,103)(H,89,111)(H,90,104)(H,91,105)(H,92,107)(H,93,106)(H,94,112)(H,95,113)(H,96,110)(H,97,108)(H,98,109)(H,114,115)/t51-,52-,63+,64+,65+,66+,67+,68-,69+,70-,71+,73-,74+/m1/s1
InChIKeyHSEUREIITKFFDC-GVZGATEGSA-N
XLogP1.88
TPSA476.37 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.98
LogP ≤ 51.88
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid with MolForge

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Related Compounds

Y-c[D-Pen-(2R,3R)-2-Me-(2'')Nal-GSFC]KR-NH2
CID 44312287
Ystcyfim
CID 42599333
H-Arg-Arg-Gly(naphth-2-yl)(naphth-2-yl)-D-Cys(1)-D-Tyr-Arg-D-Lys-Lys-D-Pro-Tyr-Arg-Cit-D-Cys(1)-Arg-OH
CID 73353307
Des-AA1,2,5-[(NalphaMe)Lys4,D-Nal8,IAmp9]SRIF
CID 44388034
Des-AA1,2,5-[(NalphaMe)D-Nal8,IAmp9]SRIF
CID 44388041
Des-AA1,2,5-[D-Nal8,(NalphaMe)IAmp9]SRIF
CID 44388042
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Phe11]SRIF
CID 44388044
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Thr12]SRIF
CID 44388045
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Ser13]SRIF
CID 44388055
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Cys14]SRIF
CID 44388056
Des-AA1,2,5-[D-Nal8,(NalphaMe)IAmp9,Tyr11]SRIF
CID 44388111
Des-AA1,2,5-[D-Nal8,IAmp9]SRIF
CID 44388130

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?
The IUPAC name of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid (CID 71460000) is (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid.
What is the SMILES notation for (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?
The canonical SMILES for (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid is CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1.
What is the InChIKey of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?
The InChIKey is HSEUREIITKFFDC-GVZGATEGSA-N. The full InChI is InChI=1S/C85H105N13O17S2/c1-50(2)87-46-58-29-27-57(28-30-58)44-66-79(108)97-73(51(3)100)83(112)94-67(43-56-22-12-7-13-23-56)80(109)98-74(52(4)101)84(113)95-69(47-99)81(110)96-71(85(114)115)49-117-116-48-70(88-72(103)38-34-53-32-36-62(102)37-33-53)82(111)89-63(26-16-17-39-86)75(104)90-64(41-54-18-8-5-9-19-54)76(105)91-65(42-55-20-10-6-11-21-55)77(106)93-68(78(107)92-66)45-59-31-35-60-24-14-15-25-61(60)40-59/h5-15,18-25,27-33,35-37,40,50-52,63-71,73-74,87,99-102H,16-17,26,34,38-39,41-49,86H2,1-4H3,(H,88,103)(H,89,111)(H,90,104)(H,91,105)(H,92,107)(H,93,106)(H,94,112)(H,95,113)(H,96,110)(H,97,108)(H,98,109)(H,114,115)/t51-,52-,63+,64+,65+,66+,67+,68-,69+,70-,71+,73-,74+/m1/s1.
What are the key properties of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?
(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid has a molecular weight of 1644.98 g/mol, XLogP of 1.88, 25 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-[3-(4-hydroxyphenyl)propanoylamino]-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid is sourced from PubChem (CID 71460000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).