2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C89H137N25O24S — CID 91935034

About 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 91935034) has the molecular formula C89H137N25O24S and a molecular weight of 1973.29 g/mol. Its IUPAC name is 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 91935034
• Molecular Formula: C89H137N25O24S
• Molecular Weight: 1973.29 g/mol
• Exact Mass: 1972.00
• IUPAC Name: 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CCC(NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
• InChI: InChI=1S/C89H137N25O24S/c1-50(2)39-64(85(132)108-59(77(92)124)28-38-139-6)110-87(134)67(42-55-45-95-49-102-55)107-73(120)47-101-88(135)76(51(3)4)114-78(125)52(5)103-84(131)66(41-54-44-99-58-16-10-9-15-57(54)58)112-83(130)63(24-26-69(91)116)104-71(118)19-8-7-12-30-96-70(117)27-25-62(106-74(121)48-138-37-36-137-35-34-136-33-29-90)79(126)97-31-13-11-17-61-82(129)111-65(40-53-20-22-56(115)23-21-53)86(133)113-68(43-75(122)123)80(127)100-46-72(119)105-60(81(128)109-61)18-14-32-98-89(93)94/h9-10,15-16,20-23,44-45,49-52,59-68,76,99,115H,7-8,11-14,17-19,24-43,46-48,90H2,1-6H3,(H2,91,116)(H2,92,124)(H,95,102)(H,96,117)(H,97,126)(H,100,127)(H,101,135)(H,103,131)(H,104,118)(H,105,119)(H,106,121)(H,107,120)(H,108,132)(H,109,128)(H,110,134)(H,111,129)(H,112,130)(H,113,133)(H,114,125)(H,122,123)(H4,93,94,98)/t52-,59+,60+,61+,62?,63-,64-,65-,66+,67+,68+,76+/m0/s1
• InChIKey: RNOUTIRQWZWSHX-DMPMHWFWSA-N
• XLogP: -5.81
• TPSA: 771.89 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 27
• Rotatable Bonds: 63
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.29
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	27

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 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 91935034) is 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CCC(NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O.

What is the InChIKey of 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is RNOUTIRQWZWSHX-DMPMHWFWSA-N. The full InChI is InChI=1S/C89H137N25O24S/c1-50(2)39-64(85(132)108-59(77(92)124)28-38-139-6)110-87(134)67(42-55-45-95-49-102-55)107-73(120)47-101-88(135)76(51(3)4)114-78(125)52(5)103-84(131)66(41-54-44-99-58-16-10-9-15-57(54)58)112-83(130)63(24-26-69(91)116)104-71(118)19-8-7-12-30-96-70(117)27-25-62(106-74(121)48-138-37-36-137-35-34-136-33-29-90)79(126)97-31-13-11-17-61-82(129)111-65(40-53-20-22-56(115)23-21-53)86(133)113-68(43-75(122)123)80(127)100-46-72(119)105-60(81(128)109-61)18-14-32-98-89(93)94/h9-10,15-16,20-23,44-45,49-52,59-68,76,99,115H,7-8,11-14,17-19,24-43,46-48,90H2,1-6H3,(H2,91,116)(H2,92,124)(H,95,102)(H,96,117)(H,97,126)(H,100,127)(H,101,135)(H,103,131)(H,104,118)(H,105,119)(H,106,121)(H,107,120)(H,108,132)(H,109,128)(H,110,134)(H,111,129)(H,112,130)(H,113,133)(H,114,125)(H,122,123)(H4,93,94,98)/t52-,59+,60+,61+,62?,63-,64-,65-,66+,67+,68+,76+/m0/s1.

What are the key properties of 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1973.29 g/mol, XLogP of -5.81, 63 rotatable bonds, 25 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,8R,11R,14S)-11-[4-[[5-[[6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]amino]-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 91935034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).