11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid

C72H72N4O9 — CID 101393139

IUPAC11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
SMILESO=C(O)CCCCCCCCCCOC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C72H72N4O9/c77-65(75-71(52-31-13-7-14-32-52,53-33-15-8-16-34-53)54-35-17-9-18-36-54)49-63(74-70(83)85-51-62-60-45-28-26-43-58(60)59-44-27-29-46-61(59)62)68(81)73-64(69(82)84-48-30-6-4-2-1-3-5-25-47-67(79)80)50-66(78)76-72(55-37-19-10-20-38-55,56-39-21-11-22-40-56)57-41-23-12-24-42-57/h7-24,26-29,31-46,62-64H,1-6,25,30,47-51H2,(H,73,81)(H,74,83)(H,75,77)(H,76,78)(H,79,80)/t63-,64-/m0/s1
InChIKeyHIUCKJDIERBEDP-VKOZLBNWSA-N
MW1137.39 g/mol
LogP12.51
Rot. Bonds29

About 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid

11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid (PubChem CID 101393139) has the molecular formula C72H72N4O9 and a molecular weight of 1137.39 g/mol. Its IUPAC name is 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid.

Molecular Properties

Compound Name11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
PubChem CID101393139
Molecular FormulaC72H72N4O9
Molecular Weight1137.39 g/mol
Exact Mass1136.53
IUPAC Name11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
SMILESO=C(O)CCCCCCCCCCOC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C72H72N4O9/c77-65(75-71(52-31-13-7-14-32-52,53-33-15-8-16-34-53)54-35-17-9-18-36-54)49-63(74-70(83)85-51-62-60-45-28-26-43-58(60)59-44-27-29-46-61(59)62)68(81)73-64(69(82)84-48-30-6-4-2-1-3-5-25-47-67(79)80)50-66(78)76-72(55-37-19-10-20-38-55,56-39-21-11-22-40-56)57-41-23-12-24-42-57/h7-24,26-29,31-46,62-64H,1-6,25,30,47-51H2,(H,73,81)(H,74,83)(H,75,77)(H,76,78)(H,79,80)/t63-,64-/m0/s1
InChIKeyHIUCKJDIERBEDP-VKOZLBNWSA-N
XLogP12.51
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.39
LogP ≤ 512.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid with MolForge

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Related Compounds

6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610

Frequently Asked Questions

What is the IUPAC name of 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid?
The IUPAC name of 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid (CID 101393139) is 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid.
What is the SMILES notation for 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid?
The canonical SMILES for 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid is O=C(O)CCCCCCCCCCOC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid?
The InChIKey is HIUCKJDIERBEDP-VKOZLBNWSA-N. The full InChI is InChI=1S/C72H72N4O9/c77-65(75-71(52-31-13-7-14-32-52,53-33-15-8-16-34-53)54-35-17-9-18-36-54)49-63(74-70(83)85-51-62-60-45-28-26-43-58(60)59-44-27-29-46-61(59)62)68(81)73-64(69(82)84-48-30-6-4-2-1-3-5-25-47-67(79)80)50-66(78)76-72(55-37-19-10-20-38-55,56-39-21-11-22-40-56)57-41-23-12-24-42-57/h7-24,26-29,31-46,62-64H,1-6,25,30,47-51H2,(H,73,81)(H,74,83)(H,75,77)(H,76,78)(H,79,80)/t63-,64-/m0/s1.
What are the key properties of 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid?
11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid has a molecular weight of 1137.39 g/mol, XLogP of 12.51, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid is sourced from PubChem (CID 101393139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).