ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate

C55H60N10O14 — CID 158495887

IUPACethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1.COC(=O)[C@@H]1CCCN1C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1
InChIInChI=1S/C28H31N5O7.C27H29N5O7/c1-2-39-28(38)21-7-4-10-33(21)26(36)16-5-3-6-19(14-16)32-11-12-40-23(27(32)37)22(34)25(35)31-18-8-9-20-17(13-18)15-30-24(20)29;1-38-27(37)20-6-3-9-32(20)25(35)15-4-2-5-18(13-15)31-10-11-39-22(26(31)36)21(33)24(34)30-17-7-8-19-16(12-17)14-29-23(19)28/h3,5-6,8-9,13-14,21-23,34H,2,4,7,10-12,15H2,1H3,(H2,29,30)(H,31,35);2,4-5,7-8,12-13,20-22,33H,3,6,9-11,14H2,1H3,(H2,28,29)(H,30,34)/t21-,22+,23+;20-,21+,22+/m00/s1
InChIKeyHJHAQSCIOORMRT-UHOPSAHDSA-N
MW1085.14 g/mol
LogP1.22
Rot. Bonds13

About ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 158495887) has the molecular formula C55H60N10O14 and a molecular weight of 1085.14 g/mol. Its IUPAC name is ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID158495887
Molecular FormulaC55H60N10O14
Molecular Weight1085.14 g/mol
Exact Mass1084.43
IUPAC Nameethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1.COC(=O)[C@@H]1CCCN1C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1
InChIInChI=1S/C28H31N5O7.C27H29N5O7/c1-2-39-28(38)21-7-4-10-33(21)26(36)16-5-3-6-19(14-16)32-11-12-40-23(27(32)37)22(34)25(35)31-18-8-9-20-17(13-18)15-30-24(20)29;1-38-27(37)20-6-3-9-32(20)25(35)15-4-2-5-18(13-15)31-10-11-39-22(26(31)36)21(33)24(34)30-17-7-8-19-16(12-17)14-29-23(19)28/h3,5-6,8-9,13-14,21-23,34H,2,4,7,10-12,15H2,1H3,(H2,29,30)(H,31,35);2,4-5,7-8,12-13,20-22,33H,3,6,9-11,14H2,1H3,(H2,28,29)(H,30,34)/t21-,22+,23+;20-,21+,22+/m00/s1
InChIKeyHJHAQSCIOORMRT-UHOPSAHDSA-N
XLogP1.22
TPSA327.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.14
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-[3-[(3S)-3-methoxypyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 50997176
benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate
CID 58290523
2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
CID 50997352
N-(1-amino-3H-isoindol-5-yl)-2-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 76717115
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[1-(cyclopropylmethyl)-2-oxoquinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58290622
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181441
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)morpholin-2-yl]acetamide
CID 58181541
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]acetamide
CID 58290285
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 50995758
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-5-yl)morpholin-2-yl]acetamide
CID 58290572
2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
CID 58290605
methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 75598417

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate (CID 158495887) is ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1.COC(=O)[C@@H]1CCCN1C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)CN=C4N)C2=O)c1.
What is the InChIKey of ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is HJHAQSCIOORMRT-UHOPSAHDSA-N. The full InChI is InChI=1S/C28H31N5O7.C27H29N5O7/c1-2-39-28(38)21-7-4-10-33(21)26(36)16-5-3-6-19(14-16)32-11-12-40-23(27(32)37)22(34)25(35)31-18-8-9-20-17(13-18)15-30-24(20)29;1-38-27(37)20-6-3-9-32(20)25(35)15-4-2-5-18(13-15)31-10-11-39-22(26(31)36)21(33)24(34)30-17-7-8-19-16(12-17)14-29-23(19)28/h3,5-6,8-9,13-14,21-23,34H,2,4,7,10-12,15H2,1H3,(H2,29,30)(H,31,35);2,4-5,7-8,12-13,20-22,33H,3,6,9-11,14H2,1H3,(H2,28,29)(H,30,34)/t21-,22+,23+;20-,21+,22+/m00/s1.
What are the key properties of ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 1085.14 g/mol, XLogP of 1.22, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158495887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).