6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid

C44H43N3O6 — CID 101393129

IUPAC6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H43N3O6/c48-40(47-44(31-17-5-1-6-18-31,32-19-7-2-8-20-32)33-21-9-3-10-22-33)29-39(42(51)45-28-16-4-11-27-41(49)50)46-43(52)53-30-38-36-25-14-12-23-34(36)35-24-13-15-26-37(35)38/h1-3,5-10,12-15,17-26,38-39H,4,11,16,27-30H2,(H,45,51)(H,46,52)(H,47,48)(H,49,50)/t39-/m0/s1
InChIKeyCQOXQBFVYMLYRJ-KDXMTYKHSA-N
MW709.84 g/mol
LogP7.15
Rot. Bonds16

About 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid

6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid (PubChem CID 101393129) has the molecular formula C44H43N3O6 and a molecular weight of 709.84 g/mol. Its IUPAC name is 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
PubChem CID101393129
Molecular FormulaC44H43N3O6
Molecular Weight709.84 g/mol
Exact Mass709.32
IUPAC Name6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H43N3O6/c48-40(47-44(31-17-5-1-6-18-31,32-19-7-2-8-20-32)33-21-9-3-10-22-33)29-39(42(51)45-28-16-4-11-27-41(49)50)46-43(52)53-30-38-36-25-14-12-23-34(36)35-24-13-15-26-37(35)38/h1-3,5-10,12-15,17-26,38-39H,4,11,16,27-30H2,(H,45,51)(H,46,52)(H,47,48)(H,49,50)/t39-/m0/s1
InChIKeyCQOXQBFVYMLYRJ-KDXMTYKHSA-N
XLogP7.15
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid with MolForge

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Related Compounds

11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
CID 101393139
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
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
CID 146381788
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid (CID 101393129) is 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid?
The InChIKey is CQOXQBFVYMLYRJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H43N3O6/c48-40(47-44(31-17-5-1-6-18-31,32-19-7-2-8-20-32)33-21-9-3-10-22-33)29-39(42(51)45-28-16-4-11-27-41(49)50)46-43(52)53-30-38-36-25-14-12-23-34(36)35-24-13-15-26-37(35)38/h1-3,5-10,12-15,17-26,38-39H,4,11,16,27-30H2,(H,45,51)(H,46,52)(H,47,48)(H,49,50)/t39-/m0/s1.
What are the key properties of 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid?
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid has a molecular weight of 709.84 g/mol, XLogP of 7.15, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 101393129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).