tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C23H41N5O5 — CID 57341981

IUPACtert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H](N2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C23H41N5O5/c1-15(2)12-17(26-22(32)33-23(3,4)5)21(31)25-13-19(29)27-10-6-8-16(14-27)28-11-7-9-18(28)20(24)30/h15-18H,6-14H2,1-5H3,(H2,24,30)(H,25,31)(H,26,32)/t16-,17-,18-/m0/s1
InChIKeyJKIAIPABLMNORG-BZSNNMDCSA-N
MW467.61 g/mol
LogP0.98
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 57341981) has the molecular formula C23H41N5O5 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID57341981
Molecular FormulaC23H41N5O5
Molecular Weight467.61 g/mol
Exact Mass467.31
IUPAC Nametert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H](N2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C23H41N5O5/c1-15(2)12-17(26-22(32)33-23(3,4)5)21(31)25-13-19(29)27-10-6-8-16(14-27)28-11-7-9-18(28)20(24)30/h15-18H,6-14H2,1-5H3,(H2,24,30)(H,25,31)(H,26,32)/t16-,17-,18-/m0/s1
InChIKeyJKIAIPABLMNORG-BZSNNMDCSA-N
XLogP0.98
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 57341981) is tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H](N2CCC[C@H]2C(N)=O)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JKIAIPABLMNORG-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H41N5O5/c1-15(2)12-17(26-22(32)33-23(3,4)5)21(31)25-13-19(29)27-10-6-8-16(14-27)28-11-7-9-18(28)20(24)30/h15-18H,6-14H2,1-5H3,(H2,24,30)(H,25,31)(H,26,32)/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[(3S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 57341981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).