tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate

C26H37N5O5S — CID 136655961

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 136655961) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 136655961
• Molecular Formula: C26H37N5O5S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.25
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC[C@H]1c1nc(-c2ccc(CCCS)cc2)no1
• InChI: InChI=1S/C26H37N5O5S/c1-25(2,3)34-23(32)28-22(29-24(33)35-26(4,5)6)31-15-7-10-19(31)21-27-20(30-36-21)18-13-11-17(12-14-18)9-8-16-37/h11-14,19,37H,7-10,15-16H2,1-6H3,(H,28,29,32,33)/t19-/m0/s1
• InChIKey: FVVKBQDBYDKHEG-IBGZPJMESA-N
• XLogP: 5.55
• TPSA: 119.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 136655961) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC[C@H]1c1nc(-c2ccc(CCCS)cc2)no1.

What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The InChIKey is FVVKBQDBYDKHEG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H37N5O5S/c1-25(2,3)34-23(32)28-22(29-24(33)35-26(4,5)6)31-15-7-10-19(31)21-27-20(30-36-21)18-13-11-17(12-14-18)9-8-16-37/h11-14,19,37H,7-10,15-16H2,1-6H3,(H,28,29,32,33)/t19-/m0/s1.

What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 531.68 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 136655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).