tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate

C27H32N4O6S2 — CID 139802159

About tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate

tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate (PubChem CID 139802159) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate
• PubChem CID: 139802159
• Molecular Formula: C27H32N4O6S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.18
• IUPAC Name: tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate
• SMILES: [H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)cs1
• InChI: InChI=1S/C27H32N4O6S2/c1-27(2,3)37-24(32)15-31(22-9-10-30(26(22)33)14-17-11-23(25(28)29)38-16-17)39(34,35)21-8-6-18-5-7-20(36-4)12-19(18)13-21/h5-8,11-13,16,22H,9-10,14-15H2,1-4H3,(H3,28,29)/t22-/m0/s1
• InChIKey: OSDIOOKYTYCBIA-QFIPXVFZSA-N
• XLogP: 3.33
• TPSA: 143.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.33
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate?

The IUPAC name of tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate (CID 139802159) is tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate?

The canonical SMILES for tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate is [H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)cs1.

What is the InChIKey of tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate?

The InChIKey is OSDIOOKYTYCBIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-27(2,3)37-24(32)15-31(22-9-10-30(26(22)33)14-17-11-23(25(28)29)38-16-17)39(34,35)21-8-6-18-5-7-20(36-4)12-19(18)13-21/h5-8,11-13,16,22H,9-10,14-15H2,1-4H3,(H3,28,29)/t22-/m0/s1.

What are the key properties of tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate?

tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate has a molecular weight of 572.71 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(3S)-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetate is sourced from PubChem (CID 139802159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).