4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C96H135N21O23S — CID 139546457

About 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 139546457) has the molecular formula C96H135N21O23S and a molecular weight of 1983.33 g/mol. Its IUPAC name is 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 139546457
• Molecular Formula: C96H135N21O23S
• Molecular Weight: 1983.33 g/mol
• Exact Mass: 1981.98
• IUPAC Name: 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC1CCSCC(C(=O)NC(Cc2ccc(OCCN)cc2)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCNC3CCC(C4CCCCCC4)CC3)C(N)=O)CCOCC2)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC1=O
• InChI: InChI=1S/C96H135N21O23S/c1-53(118)82-94(137)113-73(48-61-51-104-65-18-10-9-17-64(61)65)89(132)108-67(30-33-77(98)120)84(127)114-76(52-141-44-36-70(105-54(2)119)86(129)107-68(87(130)116-82)31-34-78(99)121)92(135)109-71(46-55-21-28-63(29-22-55)140-43-39-97)88(131)110-72(47-56-20-23-58-15-7-8-16-60(58)45-56)93(136)117-96(37-41-139-42-38-96)95(138)115-69(32-35-81(124)125)85(128)111-75(50-80(101)123)91(134)112-74(49-79(100)122)90(133)106-66(83(102)126)19-11-12-40-103-62-26-24-59(25-27-62)57-13-5-3-4-6-14-57/h7-10,15-18,20-23,28-29,45,51,53,57,59,62,66-76,82,103-104,118H,3-6,11-14,19,24-27,30-44,46-50,52,97H2,1-2H3,(H2,98,120)(H2,99,121)(H2,100,122)(H2,101,123)(H2,102,126)(H,105,119)(H,106,133)(H,107,129)(H,108,132)(H,109,135)(H,110,131)(H,111,128)(H,112,134)(H,113,137)(H,114,127)(H,115,138)(H,116,130)(H,117,136)(H,124,125)
• InChIKey: LMAWVWIJYNTOSN-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 723.58 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.33
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 139546457) is 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC1CCSCC(C(=O)NC(Cc2ccc(OCCN)cc2)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCNC3CCC(C4CCCCCC4)CC3)C(N)=O)CCOCC2)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC1=O.

What is the InChIKey of 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LMAWVWIJYNTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H135N21O23S/c1-53(118)82-94(137)113-73(48-61-51-104-65-18-10-9-17-64(61)65)89(132)108-67(30-33-77(98)120)84(127)114-76(52-141-44-36-70(105-54(2)119)86(129)107-68(87(130)116-82)31-34-78(99)121)92(135)109-71(46-55-21-28-63(29-22-55)140-43-39-97)88(131)110-72(47-56-20-23-58-15-7-8-16-60(58)45-56)93(136)117-96(37-41-139-42-38-96)95(138)115-69(32-35-81(124)125)85(128)111-75(50-80(101)123)91(134)112-74(49-79(100)122)90(133)106-66(83(102)126)19-11-12-40-103-62-26-24-59(25-27-62)57-13-5-3-4-6-14-57/h7-10,15-18,20-23,28-29,45,51,53,57,59,62,66-76,82,103-104,118H,3-6,11-14,19,24-27,30-44,46-50,52,97H2,1-2H3,(H2,98,120)(H2,99,121)(H2,100,122)(H2,101,123)(H2,102,126)(H,105,119)(H,106,133)(H,107,129)(H,108,132)(H,109,135)(H,110,131)(H,111,128)(H,112,134)(H,113,137)(H,114,127)(H,115,138)(H,116,130)(H,117,136)(H,124,125).

What are the key properties of 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1983.33 g/mol, XLogP of -2.37, 46 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-[[2-[[18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[4-amino-1-[[4-amino-1-[[1-amino-6-[(4-cycloheptylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139546457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).