2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C20H34N4O5 — CID 162369747

IUPAC2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CC2(CNC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H34N4O5/c1-12(2)5-16(24-19(28)29-15-7-20(8-15)10-21-11-20)18(27)23-14(9-25)6-13-3-4-22-17(13)26/h12-16,21,25H,3-11H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t13-,14-,16-/m0/s1
InChIKeyBTQCUPQTJHIYSJ-DZKIICNBSA-N
MW410.52 g/mol
LogP-0.12
Rot. Bonds9

About 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162369747) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162369747
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CC2(CNC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H34N4O5/c1-12(2)5-16(24-19(28)29-15-7-20(8-15)10-21-11-20)18(27)23-14(9-25)6-13-3-4-22-17(13)26/h12-16,21,25H,3-11H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t13-,14-,16-/m0/s1
InChIKeyBTQCUPQTJHIYSJ-DZKIICNBSA-N
XLogP-0.12
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162369747) is 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1CC2(CNC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.
What is the InChIKey of 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BTQCUPQTJHIYSJ-DZKIICNBSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-12(2)5-16(24-19(28)29-15-7-20(8-15)10-21-11-20)18(27)23-14(9-25)6-13-3-4-22-17(13)26/h12-16,21,25H,3-11H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t13-,14-,16-/m0/s1.
What are the key properties of 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 410.52 g/mol, XLogP of -0.12, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaspiro[3.3]heptan-6-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162369747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).