tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride

C36H50ClN5O7 — CID 175702316

IUPACtert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.Cl
InChIInChI=1S/C36H49N5O7.ClH/c1-22(2)30(31(37)42)40-32(43)29-18-12-20-41(29)33(44)28(17-10-11-19-38-34(45)48-36(3,4)5)39-35(46)47-21-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27;/h6-9,13-16,22,27-30H,10-12,17-21H2,1-5H3,(H2,37,42)(H,38,45)(H,39,46)(H,40,43);1H/t28-,29-,30-;/m0./s1
InChIKeyBUNBDACKAONJFO-SZOHVZSOSA-N
MW700.28 g/mol
LogP4.63
Rot. Bonds13

About tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride

tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride (PubChem CID 175702316) has the molecular formula C36H50ClN5O7 and a molecular weight of 700.28 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride
PubChem CID175702316
Molecular FormulaC36H50ClN5O7
Molecular Weight700.28 g/mol
Exact Mass699.34
IUPAC Nametert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.Cl
InChIInChI=1S/C36H49N5O7.ClH/c1-22(2)30(31(37)42)40-32(43)29-18-12-20-41(29)33(44)28(17-10-11-19-38-34(45)48-36(3,4)5)39-35(46)47-21-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27;/h6-9,13-16,22,27-30H,10-12,17-21H2,1-5H3,(H2,37,42)(H,38,45)(H,39,46)(H,40,43);1H/t28-,29-,30-;/m0./s1
InChIKeyBUNBDACKAONJFO-SZOHVZSOSA-N
XLogP4.63
TPSA169.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.28
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175889339
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 155661097
methyl 2-[[2-[[1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 154944740
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146623899
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride (CID 175702316) is tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.Cl.
What is the InChIKey of tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride?
The InChIKey is BUNBDACKAONJFO-SZOHVZSOSA-N. The full InChI is InChI=1S/C36H49N5O7.ClH/c1-22(2)30(31(37)42)40-32(43)29-18-12-20-41(29)33(44)28(17-10-11-19-38-34(45)48-36(3,4)5)39-35(46)47-21-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27;/h6-9,13-16,22,27-30H,10-12,17-21H2,1-5H3,(H2,37,42)(H,38,45)(H,39,46)(H,40,43);1H/t28-,29-,30-;/m0./s1.
What are the key properties of tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride?
tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride has a molecular weight of 700.28 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate;hydrochloride is sourced from PubChem (CID 175702316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).