[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]carbamate

C25H32ClN5O4 — CID 126503822

IUPAC[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)NCc1cc(Cl)ccc1C)C(C)C
InChIInChI=1S/C25H32ClN5O4/c1-14(2)21(30-23(32)16(4)27-5)24(33)31-20(12-17-7-6-10-28-22(17)31)35-25(34)29-13-18-11-19(26)9-8-15(18)3/h6-11,14,16,20-21,27H,12-13H2,1-5H3,(H,29,34)(H,30,32)/t16-,20-,21-/m0/s1
InChIKeyOBVNNNWLUAEKCV-NDXORKPFSA-N
MW502.02 g/mol
LogP2.93
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-[(5-chloro-2-methylphenyl)methyl]carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]carbamate (PubChem CID 126503822) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 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-[(5-chloro-2-methylphenyl)methyl]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-[(5-chloro-2-methylphenyl)methyl]carbamate
PubChem CID126503822
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)NCc1cc(Cl)ccc1C)C(C)C
InChIInChI=1S/C25H32ClN5O4/c1-14(2)21(30-23(32)16(4)27-5)24(33)31-20(12-17-7-6-10-28-22(17)31)35-25(34)29-13-18-11-19(26)9-8-15(18)3/h6-11,14,16,20-21,27H,12-13H2,1-5H3,(H,29,34)(H,30,32)/t16-,20-,21-/m0/s1
InChIKeyOBVNNNWLUAEKCV-NDXORKPFSA-N
XLogP2.93
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(5-chloro-2-methylphenyl)methyl]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-[(5-chloro-2-methylphenyl)methyl]carbamate (CID 126503822) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]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-[(5-chloro-2-methylphenyl)methyl]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-[(5-chloro-2-methylphenyl)methyl]carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)NCc1cc(Cl)ccc1C)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-[(5-chloro-2-methylphenyl)methyl]carbamate?
The InChIKey is OBVNNNWLUAEKCV-NDXORKPFSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-14(2)21(30-23(32)16(4)27-5)24(33)31-20(12-17-7-6-10-28-22(17)31)35-25(34)29-13-18-11-19(26)9-8-15(18)3/h6-11,14,16,20-21,27H,12-13H2,1-5H3,(H,29,34)(H,30,32)/t16-,20-,21-/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-[(5-chloro-2-methylphenyl)methyl]carbamate?
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]carbamate has a molecular weight of 502.02 g/mol, XLogP of 2.93, 8 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-[(5-chloro-2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 126503822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).