(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C99H121N11O14 — CID 175741934

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 175741934) has the molecular formula C99H121N11O14 and a molecular weight of 1689.12 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 175741934
• Molecular Formula: C99H121N11O14
• Molecular Weight: 1689.12 g/mol
• Exact Mass: 1687.91
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C99H121N11O14/c1-14-65(6)85(106-87(113)76(100)60-67-38-22-15-23-39-67)93(119)102-77(54-56-83(111)108-98(69-40-24-16-25-41-69,70-42-26-17-27-43-70)71-44-28-18-29-45-71)88(114)105-81(61-68-62-110(95(122)124-97(11,12)13)82-53-37-36-52-75(68)82)92(118)104-80(59-64(4)5)91(117)103-79(58-63(2)3)90(116)101-78(89(115)107-86(94(120)121)66(7)123-96(8,9)10)55-57-84(112)109-99(72-46-30-19-31-47-72,73-48-32-20-33-49-73)74-50-34-21-35-51-74/h15-53,62-66,76-81,85-86H,14,54-61,100H2,1-13H3,(H,101,116)(H,102,119)(H,103,117)(H,104,118)(H,105,114)(H,106,113)(H,107,115)(H,108,111)(H,109,112)(H,120,121)/t65-,66+,76-,77-,78-,79-,80-,81-,85-,86-/m0/s1
• InChIKey: FAQZVUFHEAJJGS-BMSPPEFDSA-N
• XLogP: 12.13
• TPSA: 365.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1689.12
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 175741934) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is FAQZVUFHEAJJGS-BMSPPEFDSA-N. The full InChI is InChI=1S/C99H121N11O14/c1-14-65(6)85(106-87(113)76(100)60-67-38-22-15-23-39-67)93(119)102-77(54-56-83(111)108-98(69-40-24-16-25-41-69,70-42-26-17-27-43-70)71-44-28-18-29-45-71)88(114)105-81(61-68-62-110(95(122)124-97(11,12)13)82-53-37-36-52-75(68)82)92(118)104-80(59-64(4)5)91(117)103-79(58-63(2)3)90(116)101-78(89(115)107-86(94(120)121)66(7)123-96(8,9)10)55-57-84(112)109-99(72-46-30-19-31-47-72,73-48-32-20-33-49-73)74-50-34-21-35-51-74/h15-53,62-66,76-81,85-86H,14,54-61,100H2,1-13H3,(H,101,116)(H,102,119)(H,103,117)(H,104,118)(H,105,114)(H,106,113)(H,107,115)(H,108,111)(H,109,112)(H,120,121)/t65-,66+,76-,77-,78-,79-,80-,81-,85-,86-/m0/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 1689.12 g/mol, XLogP of 12.13, 41 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 175741934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).