[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

C43H60N8O10 — CID 158782812

IUPAC[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCO[C@H](C)[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H34N4O6.C19H26N4O4/c1-14(32-6)20(27-23(31)34-24(3,4)5)22(30)28-13-18(33-15(2)29)11-17(28)10-16-12-26-21-19(16)8-7-9-25-21;1-11(26-3)17(20)19(25)23-10-15(27-12(2)24)8-14(23)7-13-9-22-18-16(13)5-4-6-21-18/h7-9,12,14,17-18,20H,10-11,13H2,1-6H3,(H,25,26)(H,27,31);4-6,9,11,14-15,17H,7-8,10,20H2,1-3H3,(H,21,22)/t14-,17-,18+,20+;11-,14-,15+,17+/m11/s1
InChIKeyIRHKKPQTUDVBFU-DJVHSPHKSA-N
MW849.00 g/mol
LogP3.57
Rot. Bonds13

About [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (PubChem CID 158782812) has the molecular formula C43H60N8O10 and a molecular weight of 849.00 g/mol. Its IUPAC name is [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
PubChem CID158782812
Molecular FormulaC43H60N8O10
Molecular Weight849.00 g/mol
Exact Mass848.44
IUPAC Name[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCO[C@H](C)[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H34N4O6.C19H26N4O4/c1-14(32-6)20(27-23(31)34-24(3,4)5)22(30)28-13-18(33-15(2)29)11-17(28)10-16-12-26-21-19(16)8-7-9-25-21;1-11(26-3)17(20)19(25)23-10-15(27-12(2)24)8-14(23)7-13-9-22-18-16(13)5-4-6-21-18/h7-9,12,14,17-18,20H,10-11,13H2,1-6H3,(H,25,26)(H,27,31);4-6,9,11,14-15,17H,7-8,10,20H2,1-3H3,(H,21,22)/t14-,17-,18+,20+;11-,14-,15+,17+/m11/s1
InChIKeyIRHKKPQTUDVBFU-DJVHSPHKSA-N
XLogP3.57
TPSA233.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (CID 158782812) is [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is CO[C@H](C)[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12.
What is the InChIKey of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The InChIKey is IRHKKPQTUDVBFU-DJVHSPHKSA-N. The full InChI is InChI=1S/C24H34N4O6.C19H26N4O4/c1-14(32-6)20(27-23(31)34-24(3,4)5)22(30)28-13-18(33-15(2)29)11-17(28)10-16-12-26-21-19(16)8-7-9-25-21;1-11(26-3)17(20)19(25)23-10-15(27-12(2)24)8-14(23)7-13-9-22-18-16(13)5-4-6-21-18/h7-9,12,14,17-18,20H,10-11,13H2,1-6H3,(H,25,26)(H,27,31);4-6,9,11,14-15,17H,7-8,10,20H2,1-3H3,(H,21,22)/t14-,17-,18+,20+;11-,14-,15+,17+/m11/s1.
What are the key properties of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate has a molecular weight of 849.00 g/mol, XLogP of 3.57, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 158782812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).