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

C40H45N5O5 — CID 56644246

IUPAC9H-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
SMILESCc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CC4CCCCC4N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIInChI=1S/C40H45N5O5/c1-24-20-37(46)43-34-22-26(17-18-27(24)34)42-38(47)33(15-8-9-19-41)44-39(48)36-21-25-10-2-7-16-35(25)45(36)40(49)50-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32/h3-6,11-14,17-18,20,22,25,32-33,35-36H,2,7-10,15-16,19,21,23,41H2,1H3,(H,42,47)(H,43,46)(H,44,48)/t25?,33-,35?,36-/m0/s1
InChIKeyWYJWCUZXIGAWRK-LKGZCEGKSA-N
MW675.83 g/mol
LogP5.97
Rot. Bonds10

About 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

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 (PubChem CID 56644246) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID56644246
Molecular FormulaC40H45N5O5
Molecular Weight675.83 g/mol
Exact Mass675.34
IUPAC Name9H-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
SMILESCc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CC4CCCCC4N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIInChI=1S/C40H45N5O5/c1-24-20-37(46)43-34-22-26(17-18-27(24)34)42-38(47)33(15-8-9-19-41)44-39(48)36-21-25-10-2-7-16-35(25)45(36)40(49)50-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32/h3-6,11-14,17-18,20,22,25,32-33,35-36H,2,7-10,15-16,19,21,23,41H2,1H3,(H,42,47)(H,43,46)(H,44,48)/t25?,33-,35?,36-/m0/s1
InChIKeyWYJWCUZXIGAWRK-LKGZCEGKSA-N
XLogP5.97
TPSA146.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(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 N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 112758122
9H-fluoren-9-ylmethyl N-[5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 172882951
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
9H-fluoren-9-ylmethyl N-[2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1H-quinolin-7-yl]carbamate
CID 125126905
9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate
CID 69109751
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
CID 2756064
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate
CID 86610143
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994
9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate
CID 59964905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CC4CCCCC4N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12.
What is the InChIKey of 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?
The InChIKey is WYJWCUZXIGAWRK-LKGZCEGKSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-24-20-37(46)43-34-22-26(17-18-27(24)34)42-38(47)33(15-8-9-19-41)44-39(48)36-21-25-10-2-7-16-35(25)45(36)40(49)50-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32/h3-6,11-14,17-18,20,22,25,32-33,35-36H,2,7-10,15-16,19,21,23,41H2,1H3,(H,42,47)(H,43,46)(H,44,48)/t25?,33-,35?,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 675.83 g/mol, XLogP of 5.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56644246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).