9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C41H47N5O7 — CID 56644455

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]3CCCN3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIInChI=1S/C41H47N5O7/c1-25-22-36(47)44-34-23-26(18-19-27(25)34)43-37(48)33(16-9-10-20-42-39(50)53-41(2,3)4)45-38(49)35-17-11-21-46(35)40(51)52-24-32-30-14-7-5-12-28(30)29-13-6-8-15-31(29)32/h5-8,12-15,18-19,22-23,32-33,35H,9-11,16-17,20-21,24H2,1-4H3,(H,42,50)(H,43,48)(H,44,47)(H,45,49)/t33-,35-/m0/s1
InChIKeyHQBOQQCKFPCEFF-LRHLLKFHSA-N
MW721.86 g/mol
LogP6.37
Rot. Bonds11

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 56644455) has the molecular formula C41H47N5O7 and a molecular weight of 721.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID56644455
Molecular FormulaC41H47N5O7
Molecular Weight721.86 g/mol
Exact Mass721.35
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]3CCCN3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIInChI=1S/C41H47N5O7/c1-25-22-36(47)44-34-23-26(18-19-27(25)34)43-37(48)33(16-9-10-20-42-39(50)53-41(2,3)4)45-38(49)35-17-11-21-46(35)40(51)52-24-32-30-14-7-5-12-28(30)29-13-6-8-15-31(29)32/h5-8,12-15,18-19,22-23,32-33,35H,9-11,16-17,20-21,24H2,1-4H3,(H,42,50)(H,43,48)(H,44,47)(H,45,49)/t33-,35-/m0/s1
InChIKeyHQBOQQCKFPCEFF-LRHLLKFHSA-N
XLogP6.37
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 56644246
[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid
CID 66667521
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid
CID 56644245
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
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
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
(3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 134827159
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-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 56644455) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]3CCCN3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HQBOQQCKFPCEFF-LRHLLKFHSA-N. The full InChI is InChI=1S/C41H47N5O7/c1-25-22-36(47)44-34-23-26(18-19-27(25)34)43-37(48)33(16-9-10-20-42-39(50)53-41(2,3)4)45-38(49)35-17-11-21-46(35)40(51)52-24-32-30-14-7-5-12-28(30)29-13-6-8-15-31(29)32/h5-8,12-15,18-19,22-23,32-33,35H,9-11,16-17,20-21,24H2,1-4H3,(H,42,50)(H,43,48)(H,44,47)(H,45,49)/t33-,35-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 721.86 g/mol, XLogP of 6.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56644455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).