tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate

C26H42N4O7 — CID 164603061

IUPACtert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C26H42N4O7/c1-16(2)10-20(22(33)28-18(13-31)11-17-7-9-27-21(17)32)29-23(34)36-19-6-8-26(12-19)14-30(15-26)24(35)37-25(3,4)5/h13,16-20H,6-12,14-15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18+,19?,20+/m1/s1
InChIKeyGGZZVGXWOXFANO-FBUBALKHSA-N
MW522.64 g/mol
LogP2.13
Rot. Bonds9

About tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 164603061) has the molecular formula C26H42N4O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID164603061
Molecular FormulaC26H42N4O7
Molecular Weight522.64 g/mol
Exact Mass522.31
IUPAC Nametert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C26H42N4O7/c1-16(2)10-20(22(33)28-18(13-31)11-17-7-9-27-21(17)32)29-23(34)36-19-6-8-26(12-19)14-30(15-26)24(35)37-25(3,4)5/h13,16-20H,6-12,14-15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18+,19?,20+/m1/s1
InChIKeyGGZZVGXWOXFANO-FBUBALKHSA-N
XLogP2.13
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate (CID 164603061) is tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate is CC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O.
What is the InChIKey of tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is GGZZVGXWOXFANO-FBUBALKHSA-N. The full InChI is InChI=1S/C26H42N4O7/c1-16(2)10-20(22(33)28-18(13-31)11-17-7-9-27-21(17)32)29-23(34)36-19-6-8-26(12-19)14-30(15-26)24(35)37-25(3,4)5/h13,16-20H,6-12,14-15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18+,19?,20+/m1/s1.
What are the key properties of tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 164603061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).