Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2

C91H128N20O23S — CID 130415630

IUPAC3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
SMILESCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC5=CNC6=CC=CC=C65)CO)CC7=CNC8=CC=CC=C87)O)CCC(=O)O)CN)CC(=O)O)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCCN(C)C
InChIInChI=1S/C91H128N20O23S/c1-7-9-25-69-83(126)98-60(24-15-17-35-106(3)4)79(122)105-68(78(121)96-46-74(93)115)49-135-50-75(116)97-63(38-51-29-31-54(113)32-30-51)89(132)109-36-18-16-27-70(109)84(127)102-65(42-77(119)120)90(133)110-37-19-28-71(110)85(128)103-66(43-92)81(124)99-61(33-34-76(117)118)88(131)111-47-55(114)41-73(111)86(129)100-62(39-52-44-94-58-22-13-11-20-56(52)58)80(123)104-67(48-112)82(125)101-64(40-53-45-95-59-23-14-12-21-57(53)59)87(130)108(6)72(26-10-8-2)91(134)107(69)5/h11-14,20-23,29-32,44-45,55,60-73,94-95,112-114H,7-10,15-19,24-28,33-43,46-50,92H2,1-6H3,(H2,93,115)(H,96,121)(H,97,116)(H,98,126)(H,99,124)(H,100,129)(H,101,125)(H,102,127)(H,103,128)(H,104,123)(H,105,122)(H,117,118)(H,119,120)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+/m1/s1
InChIKeyZSQTVAWYPNKOBN-NRETZCQYSA-N
MW1902.20 g/mol
LogP-3.20
Rot. Bonds27

About Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2

Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2 (PubChem CID 130415630) has the molecular formula C91H128N20O23S and a molecular weight of 1902.20 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

Molecular Properties

Compound NameAc(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2
PubChem CID130415630
Molecular FormulaC91H128N20O23S
Molecular Weight1902.20 g/mol
Exact Mass1900.92
IUPAC Name3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
SMILESCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC5=CNC6=CC=CC=C65)CO)CC7=CNC8=CC=CC=C87)O)CCC(=O)O)CN)CC(=O)O)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCCN(C)C
InChIInChI=1S/C91H128N20O23S/c1-7-9-25-69-83(126)98-60(24-15-17-35-106(3)4)79(122)105-68(78(121)96-46-74(93)115)49-135-50-75(116)97-63(38-51-29-31-54(113)32-30-51)89(132)109-36-18-16-27-70(109)84(127)102-65(42-77(119)120)90(133)110-37-19-28-71(110)85(128)103-66(43-92)81(124)99-61(33-34-76(117)118)88(131)111-47-55(114)41-73(111)86(129)100-62(39-52-44-94-58-22-13-11-20-56(52)58)80(123)104-67(48-112)82(125)101-64(40-53-45-95-59-23-14-12-21-57(53)59)87(130)108(6)72(26-10-8-2)91(134)107(69)5/h11-14,20-23,29-32,44-45,55,60-73,94-95,112-114H,7-10,15-19,24-28,33-43,46-50,92H2,1-6H3,(H2,93,115)(H,96,121)(H,97,116)(H,98,126)(H,99,124)(H,100,129)(H,101,125)(H,102,127)(H,103,128)(H,104,123)(H,105,122)(H,117,118)(H,119,120)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+/m1/s1
InChIKeyZSQTVAWYPNKOBN-NRETZCQYSA-N
XLogP-3.20
TPSA657.00 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms135
Complexity4110

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.20
LogP ≤ 5-3.20
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2?
The IUPAC name of Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2 (CID 130415630) is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.
What is the SMILES notation for Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2?
The canonical SMILES for Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2 is CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC5=CNC6=CC=CC=C65)CO)CC7=CNC8=CC=CC=C87)O)CCC(=O)O)CN)CC(=O)O)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCCN(C)C.
What is the InChIKey of Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2?
The InChIKey is ZSQTVAWYPNKOBN-NRETZCQYSA-N. The full InChI is InChI=1S/C91H128N20O23S/c1-7-9-25-69-83(126)98-60(24-15-17-35-106(3)4)79(122)105-68(78(121)96-46-74(93)115)49-135-50-75(116)97-63(38-51-29-31-54(113)32-30-51)89(132)109-36-18-16-27-70(109)84(127)102-65(42-77(119)120)90(133)110-37-19-28-71(110)85(128)103-66(43-92)81(124)99-61(33-34-76(117)118)88(131)111-47-55(114)41-73(111)86(129)100-62(39-52-44-94-58-22-13-11-20-56(52)58)80(123)104-67(48-112)82(125)101-64(40-53-45-95-59-23-14-12-21-57(53)59)87(130)108(6)72(26-10-8-2)91(134)107(69)5/h11-14,20-23,29-32,44-45,55,60-73,94-95,112-114H,7-10,15-19,24-28,33-43,46-50,92H2,1-6H3,(H2,93,115)(H,96,121)(H,97,116)(H,98,126)(H,99,124)(H,100,129)(H,101,125)(H,102,127)(H,103,128)(H,104,123)(H,105,122)(H,117,118)(H,119,120)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+/m1/s1.
What are the key properties of Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2?
Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2 has a molecular weight of 1902.20 g/mol, XLogP of -3.20, 27 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Ac(1)-Tyr-Pip-Asp-Pro-Dap-Glu-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Lys(Me2)-Cys(1)-Gly-NH2 is sourced from PubChem (CID 130415630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).