(2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid

C80H105N7O17S — CID 163458890

About (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid

(2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid (PubChem CID 163458890) has the molecular formula C80H105N7O17S and a molecular weight of 1468.82 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid
• PubChem CID: 163458890
• Molecular Formula: C80H105N7O17S
• Molecular Weight: 1468.82 g/mol
• Exact Mass: 1467.73
• IUPAC Name: (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid
• SMILES: C[C@H](CCC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C80H105N7O17S/c1-52(39-42-68(92)101-76(2,3)4)83-74(99)86-60(73(98)103-78(8,9)10)40-41-66(90)81-44-43-67(91)84-61(46-54-31-21-15-22-32-54)64(88)47-55(45-53-29-19-14-20-30-53)70(94)82-50-63(87-75(100)104-79(11,12)13)71(95)85-62(49-69(93)102-77(5,6)7)65(89)48-56(72(96)97)51-105-80(57-33-23-16-24-34-57,58-35-25-17-26-36-58)59-37-27-18-28-38-59/h14-38,52,55-56,60-63H,39-51H2,1-13H3,(H,81,90)(H,82,94)(H,84,91)(H,85,95)(H,87,100)(H,96,97)(H2,83,86,99)/t52-,55-,56+,60+,61+,62+,63+/m1/s1
• InChIKey: RHKIPESKVCQVJQ-VJYXQNALSA-N
• XLogP: 9.95
• TPSA: 346.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.82
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid (CID 163458890) is (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid is C[C@H](CCC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid?

The InChIKey is RHKIPESKVCQVJQ-VJYXQNALSA-N. The full InChI is InChI=1S/C80H105N7O17S/c1-52(39-42-68(92)101-76(2,3)4)83-74(99)86-60(73(98)103-78(8,9)10)40-41-66(90)81-44-43-67(91)84-61(46-54-31-21-15-22-32-54)64(88)47-55(45-53-29-19-14-20-30-53)70(94)82-50-63(87-75(100)104-79(11,12)13)71(95)85-62(49-69(93)102-77(5,6)7)65(89)48-56(72(96)97)51-105-80(57-33-23-16-24-34-57,58-35-25-17-26-36-58)59-37-27-18-28-38-59/h14-38,52,55-56,60-63H,39-51H2,1-13H3,(H,81,90)(H,82,94)(H,84,91)(H,85,95)(H,87,100)(H,96,97)(H2,83,86,99)/t52-,55-,56+,60+,61+,62+,63+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid?

(2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid has a molecular weight of 1468.82 g/mol, XLogP of 9.95, 38 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid is sourced from PubChem (CID 163458890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).