tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate

C29H40N4O7S — CID 67139578

About tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate (PubChem CID 67139578) has the molecular formula C29H40N4O7S and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate
• PubChem CID: 67139578
• Molecular Formula: C29H40N4O7S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.26
• IUPAC Name: tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate
• SMILES: CCCCCNC(=O)[C@H](Cc1cccc(N2CC(=O)N(Cc3ccc(OC)cc3)S2(=O)=O)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40N4O7S/c1-6-7-8-16-30-27(35)25(31-28(36)40-29(2,3)4)18-22-10-9-11-23(17-22)32-20-26(34)33(41(32,37)38)19-21-12-14-24(39-5)15-13-21/h9-15,17,25H,6-8,16,18-20H2,1-5H3,(H,30,35)(H,31,36)/t25-/m0/s1
• InChIKey: JXMGLIWGKIYYII-VWLOTQADSA-N
• XLogP: 3.53
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate (CID 67139578) is tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate is CCCCCNC(=O)[C@H](Cc1cccc(N2CC(=O)N(Cc3ccc(OC)cc3)S2(=O)=O)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate?

The InChIKey is JXMGLIWGKIYYII-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N4O7S/c1-6-7-8-16-30-27(35)25(31-28(36)40-29(2,3)4)18-22-10-9-11-23(17-22)32-20-26(34)33(41(32,37)38)19-21-12-14-24(39-5)15-13-21/h9-15,17,25H,6-8,16,18-20H2,1-5H3,(H,30,35)(H,31,36)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate?

tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate has a molecular weight of 588.73 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[3-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamate is sourced from PubChem (CID 67139578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).