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

C23H38N4O7 — CID 164603000

IUPACtert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)OC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C23H38N4O7/c1-14(2)9-17(19(30)25-16(11-28)10-15-7-8-24-18(15)29)26-20(31)33-23(6)12-27(13-23)21(32)34-22(3,4)5/h11,14-17H,7-10,12-13H2,1-6H3,(H,24,29)(H,25,30)(H,26,31)/t15-,16+,17+/m1/s1
InChIKeyHNDCXNQIWWRZEP-IKGGRYGDSA-N
MW482.58 g/mol
LogP1.35
Rot. Bonds9

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

tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate (PubChem CID 164603000) has the molecular formula C23H38N4O7 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate
PubChem CID164603000
Molecular FormulaC23H38N4O7
Molecular Weight482.58 g/mol
Exact Mass482.27
IUPAC Nametert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)OC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIInChI=1S/C23H38N4O7/c1-14(2)9-17(19(30)25-16(11-28)10-15-7-8-24-18(15)29)26-20(31)33-23(6)12-27(13-23)21(32)34-22(3,4)5/h11,14-17H,7-10,12-13H2,1-6H3,(H,24,29)(H,25,30)(H,26,31)/t15-,16+,17+/m1/s1
InChIKeyHNDCXNQIWWRZEP-IKGGRYGDSA-N
XLogP1.35
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate (CID 164603000) is tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate is CC(C)C[C@H](NC(=O)OC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O.
What is the InChIKey of tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?
The InChIKey is HNDCXNQIWWRZEP-IKGGRYGDSA-N. The full InChI is InChI=1S/C23H38N4O7/c1-14(2)9-17(19(30)25-16(11-28)10-15-7-8-24-18(15)29)26-20(31)33-23(6)12-27(13-23)21(32)34-22(3,4)5/h11,14-17H,7-10,12-13H2,1-6H3,(H,24,29)(H,25,30)(H,26,31)/t15-,16+,17+/m1/s1.
What are the key properties of tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?
tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate is sourced from PubChem (CID 164603000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).