[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)carbamate

C23H27ClFN5O4 — CID 126503802

IUPAC[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C23H27ClFN5O4/c1-12(2)18(28-21(31)13(3)26-4)22(32)30-17(11-14-7-6-10-27-20(14)30)34-23(33)29-19-15(24)8-5-9-16(19)25/h5-10,12-13,17-18,26H,11H2,1-4H3,(H,28,31)(H,29,33)/t13-,17-,18-/m0/s1
InChIKeyMDKHGCKKYCPMRO-KKXDTOCCSA-N
MW491.95 g/mol
LogP3.09
Rot. Bonds7

About [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)carbamate (PubChem CID 126503802) has the molecular formula C23H27ClFN5O4 and a molecular weight of 491.95 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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)carbamate
PubChem CID126503802
Molecular FormulaC23H27ClFN5O4
Molecular Weight491.95 g/mol
Exact Mass491.17
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-chloro-6-fluorophenyl)carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C23H27ClFN5O4/c1-12(2)18(28-21(31)13(3)26-4)22(32)30-17(11-14-7-6-10-27-20(14)30)34-23(33)29-19-15(24)8-5-9-16(19)25/h5-10,12-13,17-18,26H,11H2,1-4H3,(H,28,31)(H,29,33)/t13-,17-,18-/m0/s1
InChIKeyMDKHGCKKYCPMRO-KKXDTOCCSA-N
XLogP3.09
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)carbamate with MolForge

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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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)carbamate (CID 126503802) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1c(F)cccc1Cl)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-chloro-6-fluorophenyl)carbamate?
The InChIKey is MDKHGCKKYCPMRO-KKXDTOCCSA-N. The full InChI is InChI=1S/C23H27ClFN5O4/c1-12(2)18(28-21(31)13(3)26-4)22(32)30-17(11-14-7-6-10-27-20(14)30)34-23(33)29-19-15(24)8-5-9-16(19)25/h5-10,12-13,17-18,26H,11H2,1-4H3,(H,28,31)(H,29,33)/t13-,17-,18-/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-chloro-6-fluorophenyl)carbamate?
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-(2-chloro-6-fluorophenyl)carbamate has a molecular weight of 491.95 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-chloro-6-fluorophenyl)carbamate is sourced from PubChem (CID 126503802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).