2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride

C37H48ClN3O8 — CID 138911362

IUPAC2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCOCCOCCN.Cl
InChIInChI=1S/C37H47N3O8.ClH/c1-25(2)22-33(36(43)47-21-20-46-19-18-45-17-16-38)39-35(42)34(41)32(23-26-10-4-3-5-11-26)40-37(44)48-24-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31;/h3-15,25,31-34,41H,16-24,38H2,1-2H3,(H,39,42)(H,40,44);1H/t32-,33-,34+;/m1./s1
InChIKeyTUXKBZDECHBKLD-VGUVMAQISA-N
MW698.26 g/mol
LogP3.99
Rot. Bonds19

About 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride

2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride (PubChem CID 138911362) has the molecular formula C37H48ClN3O8 and a molecular weight of 698.26 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride
PubChem CID138911362
Molecular FormulaC37H48ClN3O8
Molecular Weight698.26 g/mol
Exact Mass697.31
IUPAC Name2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCOCCOCCN.Cl
InChIInChI=1S/C37H47N3O8.ClH/c1-25(2)22-33(36(43)47-21-20-46-19-18-45-17-16-38)39-35(42)34(41)32(23-26-10-4-3-5-11-26)40-37(44)48-24-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31;/h3-15,25,31-34,41H,16-24,38H2,1-2H3,(H,39,42)(H,40,44);1H/t32-,33-,34+;/m1./s1
InChIKeyTUXKBZDECHBKLD-VGUVMAQISA-N
XLogP3.99
TPSA158.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.26
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride with MolForge

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Related Compounds

(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride?
The IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride (CID 138911362) is 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride is CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCOCCOCCN.Cl.
What is the InChIKey of 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride?
The InChIKey is TUXKBZDECHBKLD-VGUVMAQISA-N. The full InChI is InChI=1S/C37H47N3O8.ClH/c1-25(2)22-33(36(43)47-21-20-46-19-18-45-17-16-38)39-35(42)34(41)32(23-26-10-4-3-5-11-26)40-37(44)48-24-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31;/h3-15,25,31-34,41H,16-24,38H2,1-2H3,(H,39,42)(H,40,44);1H/t32-,33-,34+;/m1./s1.
What are the key properties of 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride?
2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride has a molecular weight of 698.26 g/mol, XLogP of 3.99, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethoxy]ethyl (2R)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 138911362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).