benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C27H37N5O5 — CID 167142270

IUPACbenzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)N(C(=O)CNC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C27H37N5O5/c1-27(2,3)32(21(16-28)15-20-11-7-13-29-24(20)34)23(33)17-30-25(35)22-12-8-14-31(22)26(36)37-18-19-9-5-4-6-10-19/h4-6,9-10,20-22H,7-8,11-15,17-18H2,1-3H3,(H,29,34)(H,30,35)/t20-,21?,22?/m0/s1
InChIKeyNCIKOTDPLOWSHG-HWELCPFYSA-N
MW511.62 g/mol
LogP2.34
Rot. Bonds8

About benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 167142270) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID167142270
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC Namebenzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)N(C(=O)CNC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C27H37N5O5/c1-27(2,3)32(21(16-28)15-20-11-7-13-29-24(20)34)23(33)17-30-25(35)22-12-8-14-31(22)26(36)37-18-19-9-5-4-6-10-19/h4-6,9-10,20-22H,7-8,11-15,17-18H2,1-3H3,(H,29,34)(H,30,35)/t20-,21?,22?/m0/s1
InChIKeyNCIKOTDPLOWSHG-HWELCPFYSA-N
XLogP2.34
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate
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CID 4092929
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-[[1-[[(2S)-1-methoxy-1-oxo-2-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11752301

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 167142270) is benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)N(C(=O)CNC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C#N)C[C@@H]1CCCNC1=O.
What is the InChIKey of benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NCIKOTDPLOWSHG-HWELCPFYSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-27(2,3)32(21(16-28)15-20-11-7-13-29-24(20)34)23(33)17-30-25(35)22-12-8-14-31(22)26(36)37-18-19-9-5-4-6-10-19/h4-6,9-10,20-22H,7-8,11-15,17-18H2,1-3H3,(H,29,34)(H,30,35)/t20-,21?,22?/m0/s1.
What are the key properties of benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[tert-butyl-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167142270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).