Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2

C92H130N24O19S — CID 146243458

IUPAC(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
SMILESCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](CC3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=CC(=C9)C)C(=O)NCC(=O)N)CCCNC(=N)N
InChIInChI=1S/C92H130N24O19S/c1-10-12-28-71-84(128)104-62(27-19-31-98-92(95)96)80(124)111-70(79(123)101-44-76(94)120)47-136-48-77(121)103-66(35-53-22-18-21-51(5)34-53)87(131)112(7)52(6)78(122)107-68(40-75(93)119)89(133)115-32-20-30-72(115)85(129)106-64(38-56-43-97-49-102-56)82(126)108-65(33-50(3)4)90(134)116-45-57(118)39-74(116)86(130)105-63(36-54-41-99-60-25-16-14-23-58(54)60)81(125)110-69(46-117)83(127)109-67(37-55-42-100-61-26-17-15-24-59(55)61)88(132)114(9)73(29-13-11-2)91(135)113(71)8/h14-18,21-26,34,41-43,49-50,52,57,62-74,99-100,117-118H,10-13,19-20,27-33,35-40,44-48H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,128)(H,105,130)(H,106,129)(H,107,122)(H,108,126)(H,109,127)(H,110,125)(H,111,124)(H4,95,96,98)/t52-,57+,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,72-,73-,74?/m0/s1
InChIKeyOGQSGZFQSZRGER-BRCHQJRZSA-N
MW1908.20 g/mol
LogP1.70
Rot. Bonds27

About Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2

Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2 (PubChem CID 146243458) has the molecular formula C92H130N24O19S and a molecular weight of 1908.20 g/mol. Its IUPAC name is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

Compound NameAc(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2
PubChem CID146243458
Molecular FormulaC92H130N24O19S
Molecular Weight1908.20 g/mol
Exact Mass1906.97
IUPAC Name(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
SMILESCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](CC3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=CC(=C9)C)C(=O)NCC(=O)N)CCCNC(=N)N
InChIInChI=1S/C92H130N24O19S/c1-10-12-28-71-84(128)104-62(27-19-31-98-92(95)96)80(124)111-70(79(123)101-44-76(94)120)47-136-48-77(121)103-66(35-53-22-18-21-51(5)34-53)87(131)112(7)52(6)78(122)107-68(40-75(93)119)89(133)115-32-20-30-72(115)85(129)106-64(38-56-43-97-49-102-56)82(126)108-65(33-50(3)4)90(134)116-45-57(118)39-74(116)86(130)105-63(36-54-41-99-60-25-16-14-23-58(54)60)81(125)110-69(46-117)83(127)109-67(37-55-42-100-61-26-17-15-24-59(55)61)88(132)114(9)73(29-13-11-2)91(135)113(71)8/h14-18,21-26,34,41-43,49-50,52,57,62-74,99-100,117-118H,10-13,19-20,27-33,35-40,44-48H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,128)(H,105,130)(H,106,129)(H,107,122)(H,108,126)(H,109,127)(H,110,125)(H,111,124)(H4,95,96,98)/t52-,57+,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,72-,73-,74?/m0/s1
InChIKeyOGQSGZFQSZRGER-BRCHQJRZSA-N
XLogP1.70
TPSA667.00 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms136
Complexity4160

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.20
LogP ≤ 51.70
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2?
The IUPAC name of Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2 (CID 146243458) is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.
What is the SMILES notation for Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2?
The canonical SMILES for Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-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)N([C@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](CC3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=CC(=C9)C)C(=O)NCC(=O)N)CCCNC(=N)N.
What is the InChIKey of Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2?
The InChIKey is OGQSGZFQSZRGER-BRCHQJRZSA-N. The full InChI is InChI=1S/C92H130N24O19S/c1-10-12-28-71-84(128)104-62(27-19-31-98-92(95)96)80(124)111-70(79(123)101-44-76(94)120)47-136-48-77(121)103-66(35-53-22-18-21-51(5)34-53)87(131)112(7)52(6)78(122)107-68(40-75(93)119)89(133)115-32-20-30-72(115)85(129)106-64(38-56-43-97-49-102-56)82(126)108-65(33-50(3)4)90(134)116-45-57(118)39-74(116)86(130)105-63(36-54-41-99-60-25-16-14-23-58(54)60)81(125)110-69(46-117)83(127)109-67(37-55-42-100-61-26-17-15-24-59(55)61)88(132)114(9)73(29-13-11-2)91(135)113(71)8/h14-18,21-26,34,41-43,49-50,52,57,62-74,99-100,117-118H,10-13,19-20,27-33,35-40,44-48H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,128)(H,105,130)(H,106,129)(H,107,122)(H,108,126)(H,109,127)(H,110,125)(H,111,124)(H4,95,96,98)/t52-,57+,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,72-,73-,74?/m0/s1.
What are the key properties of Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2?
Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2 has a molecular weight of 1908.20 g/mol, XLogP of 1.70, 27 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Ac(1)-Phe(3-Me)-N(Me)Ala-DL-Asn-Pro-His-Leu-DL-Hyp-Trp-Ser-Trp-N(Me)Nle-N(Me)Nle-Arg-Cys(1)-Gly-NH2 is sourced from PubChem (CID 146243458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).