3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid

C52H80Br2N8O9 — CID 162050479

IUPAC3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid
SMILESBrc1cncc([C@@H]2CCCN2)c1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(Br)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39BrN4O4.C17H30N2O5.C9H11BrN2/c1-17(30(5)25(34)35-26(2,3)4)23(32)29-22(18-10-7-6-8-11-18)24(33)31-13-9-12-21(31)19-14-20(27)16-28-15-19;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;10-8-4-7(5-11-6-8)9-2-1-3-12-9/h14-18,21-22H,6-13H2,1-5H3,(H,29,32);11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);4-6,9,12H,1-3H2/t17-,21-,22-;11-,13-;9-/m000/s1
InChIKeyYYMFNYZRTMTLQS-CTSVQMOISA-N
MW1121.07 g/mol
LogP9.49
Rot. Bonds12

About 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid

3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid (PubChem CID 162050479) has the molecular formula C52H80Br2N8O9 and a molecular weight of 1121.07 g/mol. Its IUPAC name is 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid
PubChem CID162050479
Molecular FormulaC52H80Br2N8O9
Molecular Weight1121.07 g/mol
Exact Mass1118.44
IUPAC Name3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid
SMILESBrc1cncc([C@@H]2CCCN2)c1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(Br)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39BrN4O4.C17H30N2O5.C9H11BrN2/c1-17(30(5)25(34)35-26(2,3)4)23(32)29-22(18-10-7-6-8-11-18)24(33)31-13-9-12-21(31)19-14-20(27)16-28-15-19;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;10-8-4-7(5-11-6-8)9-2-1-3-12-9/h14-18,21-22H,6-13H2,1-5H3,(H,29,32);11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);4-6,9,12H,1-3H2/t17-,21-,22-;11-,13-;9-/m000/s1
InChIKeyYYMFNYZRTMTLQS-CTSVQMOISA-N
XLogP9.49
TPSA212.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.07
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

CID 161289486
CID 161289486
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
(2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane
CID 159313002
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 159090022
4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
CID 175352533
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-(4-benzoyl-1,3-thiazol-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86651004
tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170429683
(2S)-N-[(1S)-2-[(2S)-2-[5-(4-tert-butylphenyl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66889163
tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 76777349
tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59527629
N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 162555280

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid (CID 162050479) is 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid is Brc1cncc([C@@H]2CCCN2)c1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(Br)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid?
The InChIKey is YYMFNYZRTMTLQS-CTSVQMOISA-N. The full InChI is InChI=1S/C26H39BrN4O4.C17H30N2O5.C9H11BrN2/c1-17(30(5)25(34)35-26(2,3)4)23(32)29-22(18-10-7-6-8-11-18)24(33)31-13-9-12-21(31)19-14-20(27)16-28-15-19;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;10-8-4-7(5-11-6-8)9-2-1-3-12-9/h14-18,21-22H,6-13H2,1-5H3,(H,29,32);11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);4-6,9,12H,1-3H2/t17-,21-,22-;11-,13-;9-/m000/s1.
What are the key properties of 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid?
3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid has a molecular weight of 1121.07 g/mol, XLogP of 9.49, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 162050479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).