(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid

C38H42BrClN4O6 — CID 162350010

IUPAC(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)C3)c2Br)cc1OCc1cccnc1
InChIInChI=1S/C38H42BrClN4O6/c39-37-26(6-1-8-31(37)29-7-2-9-34-30(29)11-16-44(34)14-4-13-43-15-10-28(46)21-43)24-50-36-18-35(49-23-25-5-3-12-41-19-25)27(17-32(36)40)20-42-33(22-45)38(47)48/h1-3,5-9,12,17-19,28,33,42,45-46H,4,10-11,13-16,20-24H2,(H,47,48)/t28?,33-/m0/s1
InChIKeyOPKADFDXXYUSIO-OVUYURIWSA-N
MW766.13 g/mol
LogP5.68
Rot. Bonds16

About (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162350010) has the molecular formula C38H42BrClN4O6 and a molecular weight of 766.13 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID162350010
Molecular FormulaC38H42BrClN4O6
Molecular Weight766.13 g/mol
Exact Mass764.20
IUPAC Name(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)C3)c2Br)cc1OCc1cccnc1
InChIInChI=1S/C38H42BrClN4O6/c39-37-26(6-1-8-31(37)29-7-2-9-34-30(29)11-16-44(34)14-4-13-43-15-10-28(46)21-43)24-50-36-18-35(49-23-25-5-3-12-41-19-25)27(17-32(36)40)20-42-33(22-45)38(47)48/h1-3,5-9,12,17-19,28,33,42,45-46H,4,10-11,13-16,20-24H2,(H,47,48)/t28?,33-/m0/s1
InChIKeyOPKADFDXXYUSIO-OVUYURIWSA-N
XLogP5.68
TPSA127.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[4-[[2-bromo-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572215
1-[3-[4-[2-bromo-3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-(pyridin-3-ylmethoxy)phenoxy]methyl]phenyl]-2,3-dihydroindol-1-yl]propyl]-3-hydroxypyrrolidine-3-carboxylic acid
CID 175572202
2-[[5-chloro-4-[[2-chloro-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572126
(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 164820733
(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 162350031
(2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 164820694
2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175482243
(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 165009656
2-[[5-chloro-4-[[3-[2-cyano-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 155050947
5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 154684949
1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 175572247
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid (CID 162350010) is (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)C3)c2Br)cc1OCc1cccnc1.
What is the InChIKey of (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is OPKADFDXXYUSIO-OVUYURIWSA-N. The full InChI is InChI=1S/C38H42BrClN4O6/c39-37-26(6-1-8-31(37)29-7-2-9-34-30(29)11-16-44(34)14-4-13-43-15-10-28(46)21-43)24-50-36-18-35(49-23-25-5-3-12-41-19-25)27(17-32(36)40)20-42-33(22-45)38(47)48/h1-3,5-9,12,17-19,28,33,42,45-46H,4,10-11,13-16,20-24H2,(H,47,48)/t28?,33-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 766.13 g/mol, XLogP of 5.68, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162350010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).