1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine

C85H110N30O10 — CID 71624952

IUPAC1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C85H110N30O10/c86-81(87)96-31-11-26-61-71(116)111-66(36-46-41-101-56-21-6-1-16-51(46)56)76(121)106-62(27-12-32-97-82(88)89)72(117)112-68(38-48-43-103-58-23-8-3-18-53(48)58)78(123)108-64(29-14-34-99-84(92)93)74(119)114-70(40-50-45-105-60-25-10-5-20-55(50)60)80(125)110-65(30-15-35-100-85(94)95)75(120)115-69(39-49-44-104-59-24-9-4-19-54(49)59)79(124)109-63(28-13-33-98-83(90)91)73(118)113-67(77(122)107-61)37-47-42-102-57-22-7-2-17-52(47)57/h1-10,16-25,41-45,61-70,101-105H,11-15,26-40H2,(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,116)(H,112,117)(H,113,118)(H,114,119)(H,115,120)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKeyZAECRZKMCOYFJV-RQJUBWCJSA-N
MW1712.01 g/mol
LogP-0.22
Rot. Bonds30

About 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine

1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine (PubChem CID 71624952) has the molecular formula C85H110N30O10 and a molecular weight of 1712.01 g/mol. Its IUPAC name is 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine
PubChem CID71624952
Molecular FormulaC85H110N30O10
Molecular Weight1712.01 g/mol
Exact Mass1710.90
IUPAC Name1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C85H110N30O10/c86-81(87)96-31-11-26-61-71(116)111-66(36-46-41-101-56-21-6-1-16-51(46)56)76(121)106-62(27-12-32-97-82(88)89)72(117)112-68(38-48-43-103-58-23-8-3-18-53(48)58)78(123)108-64(29-14-34-99-84(92)93)74(119)114-70(40-50-45-105-60-25-10-5-20-55(50)60)80(125)110-65(30-15-35-100-85(94)95)75(120)115-69(39-49-44-104-59-24-9-4-19-54(49)59)79(124)109-63(28-13-33-98-83(90)91)73(118)113-67(77(122)107-61)37-47-42-102-57-22-7-2-17-52(47)57/h1-10,16-25,41-45,61-70,101-105H,11-15,26-40H2,(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,116)(H,112,117)(H,113,118)(H,114,119)(H,115,120)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKeyZAECRZKMCOYFJV-RQJUBWCJSA-N
XLogP-0.22
TPSA679.45 Ų
H-Bond Donors30
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001712.01
LogP ≤ 5-0.22
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1015

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'}

Analyze 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine with MolForge

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Related Compounds

Gramicidin A
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Gramicidina
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Gramicidin D
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Examorelin
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Growth hormone releasing hexapeptide
CID 9919153
Gramicidin
CID 16170150
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
RC-3095
CID 11948463
Pmx-53
CID 6918468
Penetratin
CID 25242319
Cyclo-(L-Trp-L-Trp)
CID 7091706

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine?
The IUPAC name of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine (CID 71624952) is 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine.
What is the SMILES notation for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine?
The canonical SMILES for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine?
The InChIKey is ZAECRZKMCOYFJV-RQJUBWCJSA-N. The full InChI is InChI=1S/C85H110N30O10/c86-81(87)96-31-11-26-61-71(116)111-66(36-46-41-101-56-21-6-1-16-51(46)56)76(121)106-62(27-12-32-97-82(88)89)72(117)112-68(38-48-43-103-58-23-8-3-18-53(48)58)78(123)108-64(29-14-34-99-84(92)93)74(119)114-70(40-50-45-105-60-25-10-5-20-55(50)60)80(125)110-65(30-15-35-100-85(94)95)75(120)115-69(39-49-44-104-59-24-9-4-19-54(49)59)79(124)109-63(28-13-33-98-83(90)91)73(118)113-67(77(122)107-61)37-47-42-102-57-22-7-2-17-52(47)57/h1-10,16-25,41-45,61-70,101-105H,11-15,26-40H2,(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,116)(H,112,117)(H,113,118)(H,114,119)(H,115,120)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.
What are the key properties of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine?
1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine has a molecular weight of 1712.01 g/mol, XLogP of -0.22, 30 rotatable bonds, 30 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,14,20,26-tetrakis(3-carbamimidamidopropyl)-5,11,17,23,29-pentakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propyl]guanidine is sourced from PubChem (CID 71624952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).