2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid

C41H37N3O6 — CID 175647881

IUPAC2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H37N3O6/c45-37(44-41(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-36(39(48)42-26-38(46)47)43-40(49)50-27-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,35-36H,24-27H2,(H,42,48)(H,43,49)(H,44,45)(H,46,47)/t36-/m0/s1
InChIKeyYWWRQZLQHKCHIS-BHVANESWSA-N
MW667.76 g/mol
LogP5.98
Rot. Bonds13

About 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid (PubChem CID 175647881) has the molecular formula C41H37N3O6 and a molecular weight of 667.76 g/mol. Its IUPAC name is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
PubChem CID175647881
Molecular FormulaC41H37N3O6
Molecular Weight667.76 g/mol
Exact Mass667.27
IUPAC Name2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H37N3O6/c45-37(44-41(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-36(39(48)42-26-38(46)47)43-40(49)50-27-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,35-36H,24-27H2,(H,42,48)(H,43,49)(H,44,45)(H,46,47)/t36-/m0/s1
InChIKeyYWWRQZLQHKCHIS-BHVANESWSA-N
XLogP5.98
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
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
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 67332837
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 162774475
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 127239879

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid (CID 175647881) is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid?
The InChIKey is YWWRQZLQHKCHIS-BHVANESWSA-N. The full InChI is InChI=1S/C41H37N3O6/c45-37(44-41(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-36(39(48)42-26-38(46)47)43-40(49)50-27-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,35-36H,24-27H2,(H,42,48)(H,43,49)(H,44,45)(H,46,47)/t36-/m0/s1.
What are the key properties of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid?
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid has a molecular weight of 667.76 g/mol, XLogP of 5.98, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 175647881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).