N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide

C25H33N5O4 — CID 164544323

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide
SMILESCCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C25H33N5O4/c1-4-34-22-9-5-8-19-18(22)13-21(29-19)25(33)30-20(11-15(2)3)24(32)28-17(14-26)12-16-7-6-10-27-23(16)31/h5,8-9,13,15-17,20,29H,4,6-7,10-12H2,1-3H3,(H,27,31)(H,28,32)(H,30,33)/t16-,17-,20-/m0/s1
InChIKeyMVRDUMBTEAQCDF-ZWOKBUDYSA-N
MW467.57 g/mol
LogP2.64
Rot. Bonds10

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide (PubChem CID 164544323) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide
PubChem CID164544323
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide
SMILESCCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C25H33N5O4/c1-4-34-22-9-5-8-19-18(22)13-21(29-19)25(33)30-20(11-15(2)3)24(32)28-17(14-26)12-16-7-6-10-27-23(16)31/h5,8-9,13,15-17,20,29H,4,6-7,10-12H2,1-3H3,(H,27,31)(H,28,32)(H,30,33)/t16-,17-,20-/m0/s1
InChIKeyMVRDUMBTEAQCDF-ZWOKBUDYSA-N
XLogP2.64
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide (CID 164544323) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide is CCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide?
The InChIKey is MVRDUMBTEAQCDF-ZWOKBUDYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-4-34-22-9-5-8-19-18(22)13-21(29-19)25(33)30-20(11-15(2)3)24(32)28-17(14-26)12-16-7-6-10-27-23(16)31/h5,8-9,13,15-17,20,29H,4,6-7,10-12H2,1-3H3,(H,27,31)(H,28,32)(H,30,33)/t16-,17-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-ethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 164544323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).