butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate

C37H45N3O8 — CID 155375944

IUPACbutyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate
SMILESCCCCOC(=O)COC(C)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
InChIInChI=1S/C37H45N3O8/c1-5-6-19-45-34(42)23-47-25(4)46-21-26-15-17-27(18-16-26)39-33(41)20-38-36(43)35(24(2)3)40-37(44)48-22-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-18,24-25,32,35H,5-6,19-23H2,1-4H3,(H,38,43)(H,39,41)(H,40,44)
InChIKeyBNIYSRJCRMYRSW-UHFFFAOYSA-N
MW659.78 g/mol
LogP5.53
Rot. Bonds17

About butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate

butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate (PubChem CID 155375944) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate
PubChem CID155375944
Molecular FormulaC37H45N3O8
Molecular Weight659.78 g/mol
Exact Mass659.32
IUPAC Namebutyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate
SMILESCCCCOC(=O)COC(C)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
InChIInChI=1S/C37H45N3O8/c1-5-6-19-45-34(42)23-47-25(4)46-21-26-15-17-27(18-16-26)39-33(41)20-38-36(43)35(24(2)3)40-37(44)48-22-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-18,24-25,32,35H,5-6,19-23H2,1-4H3,(H,38,43)(H,39,41)(H,40,44)
InChIKeyBNIYSRJCRMYRSW-UHFFFAOYSA-N
XLogP5.53
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 177453525
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170595495
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
[5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate
CID 175367797
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
CID 177226802
CID 177226802
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate?
The IUPAC name of butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate (CID 155375944) is butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate.
What is the SMILES notation for butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate?
The canonical SMILES for butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate is CCCCOC(=O)COC(C)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.
What is the InChIKey of butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate?
The InChIKey is BNIYSRJCRMYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-5-6-19-45-34(42)23-47-25(4)46-21-26-15-17-27(18-16-26)39-33(41)20-38-36(43)35(24(2)3)40-37(44)48-22-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-18,24-25,32,35H,5-6,19-23H2,1-4H3,(H,38,43)(H,39,41)(H,40,44).
What are the key properties of butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate?
butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate has a molecular weight of 659.78 g/mol, XLogP of 5.53, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate is sourced from PubChem (CID 155375944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).