2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane

C82H130N21O29P — CID 161408024

About 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane

2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane (PubChem CID 161408024) has the molecular formula C82H130N21O29P and a molecular weight of 1905.03 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane
• PubChem CID: 161408024
• Molecular Formula: C82H130N21O29P
• Molecular Weight: 1905.03 g/mol
• Exact Mass: 1903.91
• IUPAC Name: 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane
• SMILES: C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)N[C@H](O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)CCOCCOCCNC(=O)CCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C81H126N21O29P.CH4/c1-3-69(113)128-47-51(131-70(114)4-2)48-130-132(124,125)129-38-35-88-63(105)28-27-62(104)87-34-37-127-40-39-126-36-29-64(106)94-56(71(115)89-31-14-12-22-55-75(119)98-53(24-16-33-91-81(84)85)73(117)93-46-66(108)96-60(44-68(111)112)79(123)102-58(77(121)100-55)42-50-19-9-6-10-20-50)25-26-61(103)86-30-13-11-21-54-74(118)97-52(23-15-32-90-80(82)83)72(116)92-45-65(107)95-59(43-67(109)110)78(122)101-57(76(120)99-54)41-49-17-7-5-8-18-49;/h5-10,17-20,51-60,65,95,107H,3-4,11-16,21-48H2,1-2H3,(H,86,103)(H,87,104)(H,88,105)(H,89,115)(H,92,116)(H,93,117)(H,94,106)(H,96,108)(H,97,118)(H,98,119)(H,99,120)(H,100,121)(H,101,122)(H,102,123)(H,109,110)(H,111,112)(H,124,125)(H4,82,83,90)(H4,84,85,91);1H4/t51-,52+,53+,54+,55+,56+,57-,58-,59+,60+,65-;/m1./s1
• InChIKey: VVCKSRCYGAFGTQ-AZAARUAJSA-N
• XLogP: -5.80
• TPSA: 764.88 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.03
LogP ≤ 5	-5.80
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane?

The IUPAC name of 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane (CID 161408024) is 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane.

What is the SMILES notation for 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane?

The canonical SMILES for 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane is C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)N[C@H](O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)CCOCCOCCNC(=O)CCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane?

The InChIKey is VVCKSRCYGAFGTQ-AZAARUAJSA-N. The full InChI is InChI=1S/C81H126N21O29P.CH4/c1-3-69(113)128-47-51(131-70(114)4-2)48-130-132(124,125)129-38-35-88-63(105)28-27-62(104)87-34-37-127-40-39-126-36-29-64(106)94-56(71(115)89-31-14-12-22-55-75(119)98-53(24-16-33-91-81(84)85)73(117)93-46-66(108)96-60(44-68(111)112)79(123)102-58(77(121)100-55)42-50-19-9-6-10-20-50)25-26-61(103)86-30-13-11-21-54-74(118)97-52(23-15-32-90-80(82)83)72(116)92-45-65(107)95-59(43-67(109)110)78(122)101-57(76(120)99-54)41-49-17-7-5-8-18-49;/h5-10,17-20,51-60,65,95,107H,3-4,11-16,21-48H2,1-2H3,(H,86,103)(H,87,104)(H,88,105)(H,89,115)(H,92,116)(H,93,117)(H,94,106)(H,96,108)(H,97,118)(H,98,119)(H,99,120)(H,100,121)(H,101,122)(H,102,123)(H,109,110)(H,111,112)(H,124,125)(H4,82,83,90)(H4,84,85,91);1H4/t51-,52+,53+,54+,55+,56+,57-,58-,59+,60+,65-;/m1./s1.

What are the key properties of 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane?

2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane has a molecular weight of 1905.03 g/mol, XLogP of -5.80, 55 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane is sourced from PubChem (CID 161408024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).