tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate

C53H70FN7O10 — CID 165125261

IUPACtert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate
SMILESCC(C)C[C@@H](C(=O)N(C)C1(C(=O)N[C@@H](COc2cnc3ccc(F)cc3c2C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCc2cc(C3CC3)no2)Cc2ccccc2)CCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C53H70FN7O10/c1-32(2)25-42(60(9)50(67)70-52(6,7)8)48(65)61(10)53(22-14-23-53)49(66)57-36(26-33-15-12-11-13-16-33)31-68-43-30-56-39-20-19-35(54)27-38(39)45(43)47(64)58-41(29-44(62)69-51(3,4)5)46(63)55-24-21-37-28-40(59-71-37)34-17-18-34/h11-13,15-16,19-20,27-28,30,32,34,36,41-42H,14,17-18,21-26,29,31H2,1-10H3,(H,55,63)(H,57,66)(H,58,64)/t36-,41+,42+/m1/s1
InChIKeyWLZUGMUSQIXWDZ-LJWYQQDFSA-N
MW984.18 g/mol
LogP7.20
Rot. Bonds21

About tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate (PubChem CID 165125261) has the molecular formula C53H70FN7O10 and a molecular weight of 984.18 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate
PubChem CID165125261
Molecular FormulaC53H70FN7O10
Molecular Weight984.18 g/mol
Exact Mass983.52
IUPAC Nametert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate
SMILESCC(C)C[C@@H](C(=O)N(C)C1(C(=O)N[C@@H](COc2cnc3ccc(F)cc3c2C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCc2cc(C3CC3)no2)Cc2ccccc2)CCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C53H70FN7O10/c1-32(2)25-42(60(9)50(67)70-52(6,7)8)48(65)61(10)53(22-14-23-53)49(66)57-36(26-33-15-12-11-13-16-33)31-68-43-30-56-39-20-19-35(54)27-38(39)45(43)47(64)58-41(29-44(62)69-51(3,4)5)46(63)55-24-21-37-28-40(59-71-37)34-17-18-34/h11-13,15-16,19-20,27-28,30,32,34,36,41-42H,14,17-18,21-26,29,31H2,1-10H3,(H,55,63)(H,57,66)(H,58,64)/t36-,41+,42+/m1/s1
InChIKeyWLZUGMUSQIXWDZ-LJWYQQDFSA-N
XLogP7.20
TPSA211.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.18
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 174205825
benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 165125146
4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
CID 174205836
(3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid
CID 165125053
6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid
CID 170553345
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate
CID 170553323
tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 23388433
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 165125107
2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 175481579
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate (CID 165125261) is tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate is CC(C)C[C@@H](C(=O)N(C)C1(C(=O)N[C@@H](COc2cnc3ccc(F)cc3c2C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCc2cc(C3CC3)no2)Cc2ccccc2)CCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate?
The InChIKey is WLZUGMUSQIXWDZ-LJWYQQDFSA-N. The full InChI is InChI=1S/C53H70FN7O10/c1-32(2)25-42(60(9)50(67)70-52(6,7)8)48(65)61(10)53(22-14-23-53)49(66)57-36(26-33-15-12-11-13-16-33)31-68-43-30-56-39-20-19-35(54)27-38(39)45(43)47(64)58-41(29-44(62)69-51(3,4)5)46(63)55-24-21-37-28-40(59-71-37)34-17-18-34/h11-13,15-16,19-20,27-28,30,32,34,36,41-42H,14,17-18,21-26,29,31H2,1-10H3,(H,55,63)(H,57,66)(H,58,64)/t36-,41+,42+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate?
tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate has a molecular weight of 984.18 g/mol, XLogP of 7.20, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 165125261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).