tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate

C27H33N5O5S — CID 118957659

About tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 118957659) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 118957659
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
• SMILES: C[C@@H](C1CC1)N(Cc1csc(NC(=O)OC(C)(C)C)n1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O
• InChI: InChI=1S/C27H33N5O5S/c1-16(17-9-10-17)31(13-19-15-38-23(28-19)29-25(36)37-26(2,3)4)21(33)14-32-22(34)27(30-24(32)35)12-11-18-7-5-6-8-20(18)27/h5-8,15-17H,9-14H2,1-4H3,(H,30,35)(H,28,29,36)/t16-,27-/m0/s1
• InChIKey: RGUUTKWCHIPGEZ-OQRWROFFSA-N
• XLogP: 4.01
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate (CID 118957659) is tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate is C[C@@H](C1CC1)N(Cc1csc(NC(=O)OC(C)(C)C)n1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O.

What is the InChIKey of tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is RGUUTKWCHIPGEZ-OQRWROFFSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-16(17-9-10-17)31(13-19-15-38-23(28-19)29-25(36)37-26(2,3)4)21(33)14-32-22(34)27(30-24(32)35)12-11-18-7-5-6-8-20(18)27/h5-8,15-17H,9-14H2,1-4H3,(H,30,35)(H,28,29,36)/t16-,27-/m0/s1.

What are the key properties of tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 539.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[(1S)-1-cyclopropylethyl]-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 118957659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).