(2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid

C89H136N30O20S2 — CID 175794011

About (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid

(2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175794011) has the molecular formula C89H136N30O20S2 and a molecular weight of 2010.39 g/mol. Its IUPAC name is (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid
• PubChem CID: 175794011
• Molecular Formula: C89H136N30O20S2
• Molecular Weight: 2010.39 g/mol
• Exact Mass: 2009.00
• IUPAC Name: (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](N)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NC1CSSC[C@H](C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)O)/N=C(\O)[C@@H](CCCNC(N)=O)/N=C(\O)[C@@H](CCCN/C(N)=N/[H])/N=C(/O)[C@@H](Cc2ccc(O)cc2)/N=C(\O)[C@@H]2CCCN2C(=O)C(CCCCN)/N=C(\O)C(CCCCN)/N=C(/O)C(CCC(=O)O)/N=C(\O)[C@@H](Cc2ccc(O)cc2)/N=C/1O
• InChI: InChI=1S/C89H136N30O20S2/c90-35-5-3-16-57-73(126)112-62(17-4-6-36-91)83(136)119-42-12-22-69(119)82(135)116-65(45-50-26-31-55(121)32-27-50)78(131)110-59(19-9-39-104-87(97)98)72(125)109-60(20-10-41-106-89(101)139)75(128)117-67(80(133)113-63(84(137)138)21-11-40-105-88(99)100)47-140-141-48-68(81(134)115-64(44-49-24-29-54(120)30-25-49)77(130)111-61(76(129)108-57)33-34-70(122)123)118-79(132)66(46-51-23-28-52-13-1-2-14-53(52)43-51)114-74(127)58(18-8-38-103-86(95)96)107-71(124)56(92)15-7-37-102-85(93)94/h1-2,13-14,23-32,43,56-69,120-121H,3-12,15-22,33-42,44-48,90-92H2,(H,107,124)(H,108,129)(H,109,125)(H,110,131)(H,111,130)(H,112,126)(H,113,133)(H,114,127)(H,115,134)(H,116,135)(H,117,128)(H,118,132)(H,122,123)(H,137,138)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H3,101,106,139)/t56-,57?,58+,59-,60-,61?,62?,63-,64-,65-,66-,67-,68?,69+/m1/s1
• InChIKey: LJCGOWRAJITNGL-YBGPLUPRSA-N
• XLogP: 1.24
• TPSA: 893.27 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.39
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid (CID 175794011) is (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid.

What is the SMILES notation for (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid?

The canonical SMILES for (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCC[C@@H](N)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NC1CSSC[C@H](C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)O)/N=C(\O)[C@@H](CCCNC(N)=O)/N=C(\O)[C@@H](CCCN/C(N)=N/[H])/N=C(/O)[C@@H](Cc2ccc(O)cc2)/N=C(\O)[C@@H]2CCCN2C(=O)C(CCCCN)/N=C(\O)C(CCCCN)/N=C(/O)C(CCC(=O)O)/N=C(\O)[C@@H](Cc2ccc(O)cc2)/N=C/1O.

What is the InChIKey of (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid?

The InChIKey is LJCGOWRAJITNGL-YBGPLUPRSA-N. The full InChI is InChI=1S/C89H136N30O20S2/c90-35-5-3-16-57-73(126)112-62(17-4-6-36-91)83(136)119-42-12-22-69(119)82(135)116-65(45-50-26-31-55(121)32-27-50)78(131)110-59(19-9-39-104-87(97)98)72(125)109-60(20-10-41-106-89(101)139)75(128)117-67(80(133)113-63(84(137)138)21-11-40-105-88(99)100)47-140-141-48-68(81(134)115-64(44-49-24-29-54(120)30-25-49)77(130)111-61(76(129)108-57)33-34-70(122)123)118-79(132)66(46-51-23-28-52-13-1-2-14-53(52)43-51)114-74(127)58(18-8-38-103-86(95)96)107-71(124)56(92)15-7-37-102-85(93)94/h1-2,13-14,23-32,43,56-69,120-121H,3-12,15-22,33-42,44-48,90-92H2,(H,107,124)(H,108,129)(H,109,125)(H,110,131)(H,111,130)(H,112,126)(H,113,133)(H,114,127)(H,115,134)(H,116,135)(H,117,128)(H,118,132)(H,122,123)(H,137,138)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H3,101,106,139)/t56-,57?,58+,59-,60-,61?,62?,63-,64-,65-,66-,67-,68?,69+/m1/s1.

What are the key properties of (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid?

(2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 2010.39 g/mol, XLogP of 1.24, 46 rotatable bonds, 33 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(12R,20S,23R,26R,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-9-(2-carboxyethyl)-5,8,11,14,22,25,28,31-octahydroxy-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaene-20-carbonyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 175794011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).