tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate

C41H54N4O9 — CID 130227884

IUPACtert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H54N4O9/c1-10-14-31(40(50)54-41(5,6)7)44-36(46)29-19-27(20-30(29)37(47)45-35(23(2)3)38(48)42-24(4)39(49)52-9)53-34-22-32(25-15-12-11-13-16-25)43-33-21-26(51-8)17-18-28(33)34/h11-13,15-18,21-24,27,29-31,35H,10,14,19-20H2,1-9H3,(H,42,48)(H,44,46)(H,45,47)/t24-,27+,29+,30+,31-,35-/m0/s1
InChIKeyWVLSPVBCDCLOMF-YGZHTEPVSA-N
MW746.90 g/mol
LogP5.13
Rot. Bonds15

About tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate

tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate (PubChem CID 130227884) has the molecular formula C41H54N4O9 and a molecular weight of 746.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate
PubChem CID130227884
Molecular FormulaC41H54N4O9
Molecular Weight746.90 g/mol
Exact Mass746.39
IUPAC Nametert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H54N4O9/c1-10-14-31(40(50)54-41(5,6)7)44-36(46)29-19-27(20-30(29)37(47)45-35(23(2)3)38(48)42-24(4)39(49)52-9)53-34-22-32(25-15-12-11-13-16-25)43-33-21-26(51-8)17-18-28(33)34/h11-13,15-18,21-24,27,29-31,35H,10,14,19-20H2,1-9H3,(H,42,48)(H,44,46)(H,45,47)/t24-,27+,29+,30+,31-,35-/m0/s1
InChIKeyWVLSPVBCDCLOMF-YGZHTEPVSA-N
XLogP5.13
TPSA171.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate with MolForge

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Related Compounds

(2S)-2-[[(1R,2R,4S)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid
CID 11308673
tert-butyl (2S)-2-[[(1S)-2-[[1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]pentanoate
CID 143084912
[methoxy-[3-(7-methoxy-2-phenylquinolin-4-yl)oxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]cyclopenten-1-yl]methylidene]oxidanium
CID 147349414
(1R,2S,4S)-2-amino-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 69315373
(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid
CID 15959341
1-[[(1R,4S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89374231
1-[[(1R,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 58806480
(1R,2S,4R)-2-acetamido-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 59441103
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 58194889
4-[2-[[(2S)-2-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 58715259
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
(1R)-2-ethyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59907519

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate (CID 130227884) is tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate?
The InChIKey is WVLSPVBCDCLOMF-YGZHTEPVSA-N. The full InChI is InChI=1S/C41H54N4O9/c1-10-14-31(40(50)54-41(5,6)7)44-36(46)29-19-27(20-30(29)37(47)45-35(23(2)3)38(48)42-24(4)39(49)52-9)53-34-22-32(25-15-12-11-13-16-25)43-33-21-26(51-8)17-18-28(33)34/h11-13,15-18,21-24,27,29-31,35H,10,14,19-20H2,1-9H3,(H,42,48)(H,44,46)(H,45,47)/t24-,27+,29+,30+,31-,35-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate?
tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate has a molecular weight of 746.90 g/mol, XLogP of 5.13, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoate is sourced from PubChem (CID 130227884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).