(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C59H63N9O6S2 — CID 159397958

IUPAC(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1.C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1
InChIInChI=1S/C30H32N4O3S.C29H31N5O3S/c1-20(31-17-19-35)28(36)32-26(22-12-6-3-7-13-22)30(37)34-18-9-15-24(34)29-33-27-23(14-8-16-25(27)38-29)21-10-4-2-5-11-21;1-19(30-16-18-35)26(36)32-24(21-11-6-3-7-12-21)29(37)34-17-8-13-23(34)27-33-25-22(14-15-31-28(25)38-27)20-9-4-2-5-10-20/h2-8,10-14,16,20,24,26,31,35H,9,15,17-19H2,1H3,(H,32,36);2-7,9-12,14-15,19,23-24,30,35H,8,13,16-18H2,1H3,(H,32,36)/t20-,24-,26-;19-,23-,24-/m00/s1
InChIKeyLMYXZTBZCTWPPK-YRDZCELTSA-N
MW1058.34 g/mol
LogP8.30
Rot. Bonds18

About (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 159397958) has the molecular formula C59H63N9O6S2 and a molecular weight of 1058.34 g/mol. Its IUPAC name is (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
PubChem CID159397958
Molecular FormulaC59H63N9O6S2
Molecular Weight1058.34 g/mol
Exact Mass1057.43
IUPAC Name(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1.C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1
InChIInChI=1S/C30H32N4O3S.C29H31N5O3S/c1-20(31-17-19-35)28(36)32-26(22-12-6-3-7-13-22)30(37)34-18-9-15-24(34)29-33-27-23(14-8-16-25(27)38-29)21-10-4-2-5-11-21;1-19(30-16-18-35)26(36)32-24(21-11-6-3-7-12-21)29(37)34-17-8-13-23(34)27-33-25-22(14-15-31-28(25)38-27)20-9-4-2-5-10-20/h2-8,10-14,16,20,24,26,31,35H,9,15,17-19H2,1H3,(H,32,36);2-7,9-12,14-15,19,23-24,30,35H,8,13,16-18H2,1H3,(H,32,36)/t20-,24-,26-;19-,23-,24-/m00/s1
InChIKeyLMYXZTBZCTWPPK-YRDZCELTSA-N
XLogP8.30
TPSA202.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.34
LogP ≤ 58.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide with MolForge

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Related Compounds

(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-(pyridin-3-yl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46883921
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-(pyridin-4-yl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46883922
(2S)-N-[(1R)-1-[5-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 44384379
(2S)-N-[(1S)-1-[5-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 44384380
(2S)-N-[(2R)-1-[[(2S)-1-[5-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 44383617
(2S,5S,8S,11S,14S,17S,20S)-14-(1,3-benzothiazol-6-ylmethyl)-5-[(4-fluorophenyl)methyl]-10,17,19-trimethyl-8-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone
CID 176191049
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide
CID 24876018
(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
CID 24876108
(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide
CID 24876110
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632668
(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
CID 57856511
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide
CID 57856529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 159397958) is (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1.C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1.
What is the InChIKey of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The InChIKey is LMYXZTBZCTWPPK-YRDZCELTSA-N. The full InChI is InChI=1S/C30H32N4O3S.C29H31N5O3S/c1-20(31-17-19-35)28(36)32-26(22-12-6-3-7-13-22)30(37)34-18-9-15-24(34)29-33-27-23(14-8-16-25(27)38-29)21-10-4-2-5-11-21;1-19(30-16-18-35)26(36)32-24(21-11-6-3-7-12-21)29(37)34-17-8-13-23(34)27-33-25-22(14-15-31-28(25)38-27)20-9-4-2-5-10-20/h2-8,10-14,16,20,24,26,31,35H,9,15,17-19H2,1H3,(H,32,36);2-7,9-12,14-15,19,23-24,30,35H,8,13,16-18H2,1H3,(H,32,36)/t20-,24-,26-;19-,23-,24-/m00/s1.
What are the key properties of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 1058.34 g/mol, XLogP of 8.30, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 159397958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).