[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate

C24H30FN5O5 — CID 126503849

IUPAC[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1ccc(OC)cc1F)C(C)C
InChIInChI=1S/C24H30FN5O5/c1-13(2)20(29-22(31)14(3)26-4)23(32)30-19(11-15-7-6-10-27-21(15)30)35-24(33)28-18-9-8-16(34-5)12-17(18)25/h6-10,12-14,19-20,26H,11H2,1-5H3,(H,28,33)(H,29,31)/t14-,19-,20-/m0/s1
InChIKeySBOYKFYSCZGCKY-GKCIPKSASA-N
MW487.53 g/mol
LogP2.44
Rot. Bonds8

About [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate (PubChem CID 126503849) has the molecular formula C24H30FN5O5 and a molecular weight of 487.53 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate
PubChem CID126503849
Molecular FormulaC24H30FN5O5
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1ccc(OC)cc1F)C(C)C
InChIInChI=1S/C24H30FN5O5/c1-13(2)20(29-22(31)14(3)26-4)23(32)30-19(11-15-7-6-10-27-21(15)30)35-24(33)28-18-9-8-16(34-5)12-17(18)25/h6-10,12-14,19-20,26H,11H2,1-5H3,(H,28,33)(H,29,31)/t14-,19-,20-/m0/s1
InChIKeySBOYKFYSCZGCKY-GKCIPKSASA-N
XLogP2.44
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate?
The IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate (CID 126503849) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate.
What is the SMILES notation for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate?
The canonical SMILES for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1ccc(OC)cc1F)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate?
The InChIKey is SBOYKFYSCZGCKY-GKCIPKSASA-N. The full InChI is InChI=1S/C24H30FN5O5/c1-13(2)20(29-22(31)14(3)26-4)23(32)30-19(11-15-7-6-10-27-21(15)30)35-24(33)28-18-9-8-16(34-5)12-17(18)25/h6-10,12-14,19-20,26H,11H2,1-5H3,(H,28,33)(H,29,31)/t14-,19-,20-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate?
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate has a molecular weight of 487.53 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-fluoro-4-methoxyphenyl)carbamate is sourced from PubChem (CID 126503849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).