[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate

C26H33N5O4 — CID 126503775

IUPAC[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1OC(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H33N5O4/c1-17(27-2)24(32)30-22(18-10-5-3-6-11-18)25(33)31-21(16-19-12-9-15-28-23(19)31)35-26(34)29-20-13-7-4-8-14-20/h4,7-9,12-15,17-18,21-22,27H,3,5-6,10-11,16H2,1-2H3,(H,29,34)(H,30,32)/t17-,21+,22-/m0/s1
InChIKeyNBUWKDWKJHKFMO-WTOYTKOKSA-N
MW479.58 g/mol
LogP3.22
Rot. Bonds7

About [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate

[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate (PubChem CID 126503775) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate
PubChem CID126503775
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1OC(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H33N5O4/c1-17(27-2)24(32)30-22(18-10-5-3-6-11-18)25(33)31-21(16-19-12-9-15-28-23(19)31)35-26(34)29-20-13-7-4-8-14-20/h4,7-9,12-15,17-18,21-22,27H,3,5-6,10-11,16H2,1-2H3,(H,29,34)(H,30,32)/t17-,21+,22-/m0/s1
InChIKeyNBUWKDWKJHKFMO-WTOYTKOKSA-N
XLogP3.22
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate?
The IUPAC name of [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate (CID 126503775) is [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate.
What is the SMILES notation for [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate?
The canonical SMILES for [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1OC(=O)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate?
The InChIKey is NBUWKDWKJHKFMO-WTOYTKOKSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-17(27-2)24(32)30-22(18-10-5-3-6-11-18)25(33)31-21(16-19-12-9-15-28-23(19)31)35-26(34)29-20-13-7-4-8-14-20/h4,7-9,12-15,17-18,21-22,27H,3,5-6,10-11,16H2,1-2H3,(H,29,34)(H,30,32)/t17-,21+,22-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate?
[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate has a molecular weight of 479.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate is sourced from PubChem (CID 126503775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).