3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane

C76H112FN25O13 — CID 172872188

About 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane

3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane (PubChem CID 172872188) has the molecular formula C76H112FN25O13 and a molecular weight of 1602.89 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane
• PubChem CID: 172872188
• Molecular Formula: C76H112FN25O13
• Molecular Weight: 1602.89 g/mol
• Exact Mass: 1601.89
• IUPAC Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane
• SMILES: C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
• InChI: InChI=1S/C75H108FN25O13.CH4/c1-4-5-17-50-62(105)97-55(29-30-59(77)103)67(110)100-58(38-46-39-90-49-18-9-8-16-48(46)49)70(113)101-60(41(3)102)71(114)91-40(2)61(104)92-51(19-10-31-86-72(78)79)63(106)93-52(20-11-32-87-73(80)81)64(107)94-53(21-12-33-88-74(82)83)65(108)99-57(37-43-23-26-44-14-6-7-15-45(44)35-43)69(112)96-54(22-13-34-89-75(84)85)66(109)98-56(68(111)95-50)36-42-24-27-47(76)28-25-42;/h6-9,14-16,18,23-28,35,39-41,50-58,60,90,102H,4-5,10-13,17,19-22,29-34,36-38H2,1-3H3,(H2,77,103)(H,91,114)(H,92,104)(H,93,106)(H,94,107)(H,95,111)(H,96,112)(H,97,105)(H,98,109)(H,99,108)(H,100,110)(H,101,113)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89);1H4/t40-,41-,50-,51+,52+,53+,54+,55+,56+,57-,58+,60+;/m1./s1
• InChIKey: RPTOMTZXNISPKH-RCYRRWRSSA-N
• XLogP: -2.62
• TPSA: 646.81 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.89
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane?

The IUPAC name of 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane (CID 172872188) is 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane.

What is the SMILES notation for 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane?

The canonical SMILES for 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane is C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane?

The InChIKey is RPTOMTZXNISPKH-RCYRRWRSSA-N. The full InChI is InChI=1S/C75H108FN25O13.CH4/c1-4-5-17-50-62(105)97-55(29-30-59(77)103)67(110)100-58(38-46-39-90-49-18-9-8-16-48(46)49)70(113)101-60(41(3)102)71(114)91-40(2)61(104)92-51(19-10-31-86-72(78)79)63(106)93-52(20-11-32-87-73(80)81)64(107)94-53(21-12-33-88-74(82)83)65(108)99-57(37-43-23-26-44-14-6-7-15-45(44)35-43)69(112)96-54(22-13-34-89-75(84)85)66(109)98-56(68(111)95-50)36-42-24-27-47(76)28-25-42;/h6-9,14-16,18,23-28,35,39-41,50-58,60,90,102H,4-5,10-13,17,19-22,29-34,36-38H2,1-3H3,(H2,77,103)(H,91,114)(H,92,104)(H,93,106)(H,94,107)(H,95,111)(H,96,112)(H,97,105)(H,98,109)(H,99,108)(H,100,110)(H,101,113)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89);1H4/t40-,41-,50-,51+,52+,53+,54+,55+,56+,57-,58+,60+;/m1./s1.

What are the key properties of 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane?

3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane has a molecular weight of 1602.89 g/mol, XLogP of -2.62, 29 rotatable bonds, 26 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane is sourced from PubChem (CID 172872188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).