9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate

C70H83N7O11 — CID 175773364

About 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate

9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate (PubChem CID 175773364) has the molecular formula C70H83N7O11 and a molecular weight of 1198.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate
• PubChem CID: 175773364
• Molecular Formula: C70H83N7O11
• Molecular Weight: 1198.47 g/mol
• Exact Mass: 1197.62
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate
• SMILES: C[C@@H](OC(C)(C)C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C)(C)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C70H83N7O11/c1-44(87-67(3,4)5)59(71)64(83)74-56(41-46-27-15-11-16-28-46)62(81)75-60(45(2)88-68(6,7)8)65(84)72-42-58(79)73-55(39-40-57(78)76-70(47-29-17-12-18-30-47,48-31-19-13-20-32-48)49-33-21-14-22-34-49)63(82)77-69(9,10)61(80)66(85)86-43-54-52-37-25-23-35-50(52)51-36-24-26-38-53(51)54/h11-38,44-45,54-56,59-60H,39-43,71H2,1-10H3,(H,72,84)(H,73,79)(H,74,83)(H,75,81)(H,76,78)(H,77,82)/t44-,45-,55+,56+,59+,60+/m1/s1
• InChIKey: MVUBGMKVDMGPDA-OGIMHTOHSA-N
• XLogP: 7.24
• TPSA: 262.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1198.47
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate (CID 175773364) is 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate is C[C@@H](OC(C)(C)C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C)(C)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate?

The InChIKey is MVUBGMKVDMGPDA-OGIMHTOHSA-N. The full InChI is InChI=1S/C70H83N7O11/c1-44(87-67(3,4)5)59(71)64(83)74-56(41-46-27-15-11-16-28-46)62(81)75-60(45(2)88-68(6,7)8)65(84)72-42-58(79)73-55(39-40-57(78)76-70(47-29-17-12-18-30-47,48-31-19-13-20-32-48)49-33-21-14-22-34-49)63(82)77-69(9,10)61(80)66(85)86-43-54-52-37-25-23-35-50(52)51-36-24-26-38-53(51)54/h11-38,44-45,54-56,59-60H,39-43,71H2,1-10H3,(H,72,84)(H,73,79)(H,74,83)(H,75,81)(H,76,78)(H,77,82)/t44-,45-,55+,56+,59+,60+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate?

9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate has a molecular weight of 1198.47 g/mol, XLogP of 7.24, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-methyl-2-oxobutanoate is sourced from PubChem (CID 175773364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).