(2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid

C73H93N11O22S5 — CID 87770004

About (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid

(2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid (PubChem CID 87770004) has the molecular formula C73H93N11O22S5 and a molecular weight of 1636.94 g/mol. Its IUPAC name is (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid
• PubChem CID: 87770004
• Molecular Formula: C73H93N11O22S5
• Molecular Weight: 1636.94 g/mol
• Exact Mass: 1635.51
• IUPAC Name: (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid
• SMILES: CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C73H93N11O22S5/c1-72(2,35-19-21-41-106-66-47-55(53-24-8-3-9-25-53)46-59(77-66)54-26-10-4-11-27-54)71-81-82-83-84(71)38-20-18-34-64(85)74-36-22-39-103-42-44-105-45-43-104-40-23-37-75-67(87)60(49-108(91,92)93)78-69(89)62(51-110(97,98)99)80-70(90)63(52-111(100,101)102)79-68(88)61(50-109(94,95)96)76-65(86)48-107-73(56-28-12-5-13-29-56,57-30-14-6-15-31-57)58-32-16-7-17-33-58/h3-17,24-33,46-47,60-63H,18-23,34-45,48-52H2,1-2H3,(H,74,85)(H,75,87)(H,76,86)(H,78,89)(H,79,88)(H,80,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t60-,61-,62-,63-/m0/s1
• InChIKey: NPDDRDLLRXVECW-RLANMGNTSA-N
• XLogP: 4.38
• TPSA: 485.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 50
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.94
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid?

The IUPAC name of (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid (CID 87770004) is (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid is CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid?

The InChIKey is NPDDRDLLRXVECW-RLANMGNTSA-N. The full InChI is InChI=1S/C73H93N11O22S5/c1-72(2,35-19-21-41-106-66-47-55(53-24-8-3-9-25-53)46-59(77-66)54-26-10-4-11-27-54)71-81-82-83-84(71)38-20-18-34-64(85)74-36-22-39-103-42-44-105-45-43-104-40-23-37-75-67(87)60(49-108(91,92)93)78-69(89)62(51-110(97,98)99)80-70(90)63(52-111(100,101)102)79-68(88)61(50-109(94,95)96)76-65(86)48-107-73(56-28-12-5-13-29-56,57-30-14-6-15-31-57)58-32-16-7-17-33-58/h3-17,24-33,46-47,60-63H,18-23,34-45,48-52H2,1-2H3,(H,74,85)(H,75,87)(H,76,86)(H,78,89)(H,79,88)(H,80,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t60-,61-,62-,63-/m0/s1.

What are the key properties of (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid?

(2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid has a molecular weight of 1636.94 g/mol, XLogP of 4.38, 50 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87770004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).