[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

C29H43N5O6 — CID 66810016

IUPAC[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C29H43N5O6/c1-17(33(9)27(38)40-29(6,7)8)25(36)32-23(28(3,4)5)26(37)34-14-12-22(39-18(2)35)21(34)15-19-16-31-24-20(19)11-10-13-30-24/h10-11,13,16-17,21-23H,12,14-15H2,1-9H3,(H,30,31)(H,32,36)/t17-,21+,22-,23+/m0/s1
InChIKeyOMNXCHWRGFBXQQ-VQROGVPDSA-N
MW557.69 g/mol
LogP3.42
Rot. Bonds7

About [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (PubChem CID 66810016) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
PubChem CID66810016
Molecular FormulaC29H43N5O6
Molecular Weight557.69 g/mol
Exact Mass557.32
IUPAC Name[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C29H43N5O6/c1-17(33(9)27(38)40-29(6,7)8)25(36)32-23(28(3,4)5)26(37)34-14-12-22(39-18(2)35)21(34)15-19-16-31-24-20(19)11-10-13-30-24/h10-11,13,16-17,21-23H,12,14-15H2,1-9H3,(H,30,31)(H,32,36)/t17-,21+,22-,23+/m0/s1
InChIKeyOMNXCHWRGFBXQQ-VQROGVPDSA-N
XLogP3.42
TPSA133.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(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 [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (CID 66810016) is [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1Cc1c[nH]c2ncccc12.
What is the InChIKey of [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The InChIKey is OMNXCHWRGFBXQQ-VQROGVPDSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-17(33(9)27(38)40-29(6,7)8)25(36)32-23(28(3,4)5)26(37)34-14-12-22(39-18(2)35)21(34)15-19-16-31-24-20(19)11-10-13-30-24/h10-11,13,16-17,21-23H,12,14-15H2,1-9H3,(H,30,31)(H,32,36)/t17-,21+,22-,23+/m0/s1.
What are the key properties of [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate has a molecular weight of 557.69 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 66810016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).