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

C40H50N4O9 — CID 143084912

IUPACtert-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
SMILESCCC[C@H](NC(=O)[C@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)NC(C(=O)NCC(=O)OC)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H50N4O9/c1-9-13-30(39(49)53-40(4,5)6)43-36(46)28-18-26(19-29(28)37(47)44-35(23(2)3)38(48)41-22-34(45)51-8)52-33-21-31(24-14-11-10-12-15-24)42-32-20-25(50-7)16-17-27(32)33/h10-12,14-17,19-21,23,26,28,30,35H,9,13,18,22H2,1-8H3,(H,41,48)(H,43,46)(H,44,47)/t26?,28-,30-,35?/m0/s1
InChIKeyFRODVRQPQABQGR-PFLWZFOCSA-N
MW730.86 g/mol
LogP4.66
Rot. Bonds15

About 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

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 (PubChem CID 143084912) has the molecular formula C40H50N4O9 and a molecular weight of 730.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143084912
Molecular FormulaC40H50N4O9
Molecular Weight730.86 g/mol
Exact Mass730.36
IUPAC Nametert-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
SMILESCCC[C@H](NC(=O)[C@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)NC(C(=O)NCC(=O)OC)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H50N4O9/c1-9-13-30(39(49)53-40(4,5)6)43-36(46)28-18-26(19-29(28)37(47)44-35(23(2)3)38(48)41-22-34(45)51-8)52-33-21-31(24-14-11-10-12-15-24)42-32-20-25(50-7)16-17-27(32)33/h10-12,14-17,19-21,23,26,28,30,35H,9,13,18,22H2,1-8H3,(H,41,48)(H,43,46)(H,44,47)/t26?,28-,30-,35?/m0/s1
InChIKeyFRODVRQPQABQGR-PFLWZFOCSA-N
XLogP4.66
TPSA171.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.86
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](NC(=O)[C@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)NC(C(=O)NCC(=O)OC)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FRODVRQPQABQGR-PFLWZFOCSA-N. The full InChI is InChI=1S/C40H50N4O9/c1-9-13-30(39(49)53-40(4,5)6)43-36(46)28-18-26(19-29(28)37(47)44-35(23(2)3)38(48)41-22-34(45)51-8)52-33-21-31(24-14-11-10-12-15-24)42-32-20-25(50-7)16-17-27(32)33/h10-12,14-17,19-21,23,26,28,30,35H,9,13,18,22H2,1-8H3,(H,41,48)(H,43,46)(H,44,47)/t26?,28-,30-,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 730.86 g/mol, XLogP of 4.66, 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-[[(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 is sourced from PubChem (CID 143084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).