(2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C50H54Br2N6O14S2 — CID 140933786

IUPAC(2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2nc(OCc3cncc(S(C)(=O)=O)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3cncc(S(C)(=O)=O)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)c1C
InChIInChI=1S/C50H54Br2N6O14S2/c1-29-33(25-71-45-41(51)15-35(19-55-49(3,27-59)47(61)62)43(57-45)69-23-31-13-37(21-53-17-31)73(5,65)66)9-7-11-39(29)40-12-8-10-34(30(40)2)26-72-46-42(52)16-36(20-56-50(4,28-60)48(63)64)44(58-46)70-24-32-14-38(22-54-18-32)74(6,67)68/h7-18,21-22,55-56,59-60H,19-20,23-28H2,1-6H3,(H,61,62)(H,63,64)/t49-,50-/m1/s1
InChIKeyMXINBBSMGVZDGK-CDKYPKJRSA-N
MW1186.95 g/mol
LogP6.05
Rot. Bonds25

About (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 140933786) has the molecular formula C50H54Br2N6O14S2 and a molecular weight of 1186.95 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID140933786
Molecular FormulaC50H54Br2N6O14S2
Molecular Weight1186.95 g/mol
Exact Mass1184.15
IUPAC Name(2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2nc(OCc3cncc(S(C)(=O)=O)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3cncc(S(C)(=O)=O)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)c1C
InChIInChI=1S/C50H54Br2N6O14S2/c1-29-33(25-71-45-41(51)15-35(19-55-49(3,27-59)47(61)62)43(57-45)69-23-31-13-37(21-53-17-31)73(5,65)66)9-7-11-39(29)40-12-8-10-34(30(40)2)26-72-46-42(52)16-36(20-56-50(4,28-60)48(63)64)44(58-46)70-24-32-14-38(22-54-18-32)74(6,67)68/h7-18,21-22,55-56,59-60H,19-20,23-28H2,1-6H3,(H,61,62)(H,63,64)/t49-,50-/m1/s1
InChIKeyMXINBBSMGVZDGK-CDKYPKJRSA-N
XLogP6.05
TPSA295.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001186.95
LogP ≤ 56.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide
CID 167160356
(2R)-2-[[6-[[3-[3-[[5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933523
(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933830
1-[3-[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 129020601
(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 158289480
(2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 134298883
(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 142460047
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802723
(2S)-2-[[4-[[3-[2-bromo-3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 142460006
2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167160169
5-[[2-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 118434914
2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802938

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 140933786) is (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2nc(OCc3cncc(S(C)(=O)=O)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3cncc(S(C)(=O)=O)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)c1C.
What is the InChIKey of (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is MXINBBSMGVZDGK-CDKYPKJRSA-N. The full InChI is InChI=1S/C50H54Br2N6O14S2/c1-29-33(25-71-45-41(51)15-35(19-55-49(3,27-59)47(61)62)43(57-45)69-23-31-13-37(21-53-17-31)73(5,65)66)9-7-11-39(29)40-12-8-10-34(30(40)2)26-72-46-42(52)16-36(20-56-50(4,28-60)48(63)64)44(58-46)70-24-32-14-38(22-54-18-32)74(6,67)68/h7-18,21-22,55-56,59-60H,19-20,23-28H2,1-6H3,(H,61,62)(H,63,64)/t49-,50-/m1/s1.
What are the key properties of (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 1186.95 g/mol, XLogP of 6.05, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 140933786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).