N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane

C56H82Br2N10O11 — CID 159588140

IUPACN-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane
SMILESC.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.CC(C)[C@H](O)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1
InChIInChI=1S/2C25H34BrN5O4.C5H10O3.CH4/c1-15(19-11-9-17-8-10-18(26)14-20(17)29-19)27-22(33)25(6)12-7-13-31(30-25)21(32)16(2)28-23(34)35-24(3,4)5;1-14(2)21(32)22(33)27-16(4)23(34)31-12-6-11-25(5,30-31)24(35)28-15(3)19-10-8-17-7-9-18(26)13-20(17)29-19;1-3(2)4(6)5(7)8;/h8-11,14-16,30H,7,12-13H2,1-6H3,(H,27,33)(H,28,34);7-10,13-16,21,30,32H,6,11-12H2,1-5H3,(H,27,33)(H,28,35);3-4,6H,1-2H3,(H,7,8);1H4/t15-,16+,25?;15-,16+,21+,25?;4-;/m110./s1
InChIKeyMJWUDFHTFFNPEW-DYMWSRSBSA-N
MW1231.14 g/mol
LogP7.28
Rot. Bonds14

About N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane

N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane (PubChem CID 159588140) has the molecular formula C56H82Br2N10O11 and a molecular weight of 1231.14 g/mol. Its IUPAC name is N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane.

Molecular Properties

Compound NameN-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane
PubChem CID159588140
Molecular FormulaC56H82Br2N10O11
Molecular Weight1231.14 g/mol
Exact Mass1228.45
IUPAC NameN-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane
SMILESC.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.CC(C)[C@H](O)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1
InChIInChI=1S/2C25H34BrN5O4.C5H10O3.CH4/c1-15(19-11-9-17-8-10-18(26)14-20(17)29-19)27-22(33)25(6)12-7-13-31(30-25)21(32)16(2)28-23(34)35-24(3,4)5;1-14(2)21(32)22(33)27-16(4)23(34)31-12-6-11-25(5,30-31)24(35)28-15(3)19-10-8-17-7-9-18(26)13-20(17)29-19;1-3(2)4(6)5(7)8;/h8-11,14-16,30H,7,12-13H2,1-6H3,(H,27,33)(H,28,34);7-10,13-16,21,30,32H,6,11-12H2,1-5H3,(H,27,33)(H,28,35);3-4,6H,1-2H3,(H,7,8);1H4/t15-,16+,25?;15-,16+,21+,25?;4-;/m110./s1
InChIKeyMJWUDFHTFFNPEW-DYMWSRSBSA-N
XLogP7.28
TPSA293.85 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.14
LogP ≤ 57.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]amino]-1-methyl-4,5-diazaspiro[2.5]oct-1-en-5-yl]-1-oxopropan-2-yl]carbamate
CID 134235286
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid
CID 160675979
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide
CID 86706103
N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone
CID 161031121
(E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
CID 163645019
(2S)-N-[(2S)-1-[(3S)-3-[[(7-bromoquinolin-2-yl)-methylamino]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 170386968
methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate
CID 118175674
N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 126630276
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 138507279
2-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid
CID 86706171
6-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxepane-6-carboxylic acid
CID 86706121
1-(2-aminopropanoyl)-N-[1-(7-bromoquinolin-2-yl)ethyl]diazinane-3-carboxamide
CID 123235030

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane?
The IUPAC name of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane (CID 159588140) is N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane.
What is the SMILES notation for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane?
The canonical SMILES for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane is C.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.CC(C)[C@H](O)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.
What is the InChIKey of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane?
The InChIKey is MJWUDFHTFFNPEW-DYMWSRSBSA-N. The full InChI is InChI=1S/2C25H34BrN5O4.C5H10O3.CH4/c1-15(19-11-9-17-8-10-18(26)14-20(17)29-19)27-22(33)25(6)12-7-13-31(30-25)21(32)16(2)28-23(34)35-24(3,4)5;1-14(2)21(32)22(33)27-16(4)23(34)31-12-6-11-25(5,30-31)24(35)28-15(3)19-10-8-17-7-9-18(26)13-20(17)29-19;1-3(2)4(6)5(7)8;/h8-11,14-16,30H,7,12-13H2,1-6H3,(H,27,33)(H,28,34);7-10,13-16,21,30,32H,6,11-12H2,1-5H3,(H,27,33)(H,28,35);3-4,6H,1-2H3,(H,7,8);1H4/t15-,16+,25?;15-,16+,21+,25?;4-;/m110./s1.
What are the key properties of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane?
N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane has a molecular weight of 1231.14 g/mol, XLogP of 7.28, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;tert-butyl N-[(2S)-1-[3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]-3-methyldiazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-hydroxy-3-methylbutanoic acid;methane is sourced from PubChem (CID 159588140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).