methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate

C43H41N3O6 — CID 175124197

IUPACmethyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(CCC(N)=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H41N3O6/c1-29(41(49)51-2)45-40(48)38(26-27-39(44)47)46(42(50)52-28-37-35-24-14-12-22-33(35)34-23-13-15-25-36(34)37)43(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-25,29,37-38H,26-28H2,1-2H3,(H2,44,47)(H,45,48)
InChIKeyQALVWSNGZMYARO-UHFFFAOYSA-N
MW695.82 g/mol
LogP6.54
Rot. Bonds13

About methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate

methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate (PubChem CID 175124197) has the molecular formula C43H41N3O6 and a molecular weight of 695.82 g/mol. Its IUPAC name is methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate
PubChem CID175124197
Molecular FormulaC43H41N3O6
Molecular Weight695.82 g/mol
Exact Mass695.30
IUPAC Namemethyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(CCC(N)=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H41N3O6/c1-29(41(49)51-2)45-40(48)38(26-27-39(44)47)46(42(50)52-28-37-35-24-14-12-22-33(35)34-23-13-15-25-36(34)37)43(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-25,29,37-38H,26-28H2,1-2H3,(H2,44,47)(H,45,48)
InChIKeyQALVWSNGZMYARO-UHFFFAOYSA-N
XLogP6.54
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate
CID 22976125
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
CID 57363323
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 129031092
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate?
The IUPAC name of methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate (CID 175124197) is methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate is COC(=O)C(C)NC(=O)C(CCC(N)=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate?
The InChIKey is QALVWSNGZMYARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N3O6/c1-29(41(49)51-2)45-40(48)38(26-27-39(44)47)46(42(50)52-28-37-35-24-14-12-22-33(35)34-23-13-15-25-36(34)37)43(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-25,29,37-38H,26-28H2,1-2H3,(H2,44,47)(H,45,48).
What are the key properties of methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate?
methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate has a molecular weight of 695.82 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 175124197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).