(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid

C41H38N2O5 — CID 163335637

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
SMILESO=C(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38N2O5/c44-38(43-41(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31)27-15-14-26-37(39(45)46)42-40(47)48-28-36-34-24-12-10-22-32(34)33-23-11-13-25-35(33)36/h1-13,16-25,36-37H,14-15,26-28H2,(H,42,47)(H,43,44)(H,45,46)/t37-/m0/s1
InChIKeyXMYVFWPNFRDSFC-QNGWXLTQSA-N
MW638.76 g/mol
LogP7.65
Rot. Bonds13

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid (PubChem CID 163335637) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
PubChem CID163335637
Molecular FormulaC41H38N2O5
Molecular Weight638.76 g/mol
Exact Mass638.28
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
SMILESO=C(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38N2O5/c44-38(43-41(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31)27-15-14-26-37(39(45)46)42-40(47)48-28-36-34-24-12-10-22-32(34)33-23-11-13-25-35(33)36/h1-13,16-25,36-37H,14-15,26-28H2,(H,42,47)(H,43,44)(H,45,46)/t37-/m0/s1
InChIKeyXMYVFWPNFRDSFC-QNGWXLTQSA-N
XLogP7.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid
CID 147154016
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid (CID 163335637) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid is O=C(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid?
The InChIKey is XMYVFWPNFRDSFC-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H38N2O5/c44-38(43-41(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31)27-15-14-26-37(39(45)46)42-40(47)48-28-36-34-24-12-10-22-32(34)33-23-11-13-25-35(33)36/h1-13,16-25,36-37H,14-15,26-28H2,(H,42,47)(H,43,44)(H,45,46)/t37-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid has a molecular weight of 638.76 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid is sourced from PubChem (CID 163335637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).