tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate

C29H36ClN3O5S — CID 140597397

About tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate

tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate (PubChem CID 140597397) has the molecular formula C29H36ClN3O5S and a molecular weight of 574.14 g/mol. Its IUPAC name is tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate
• PubChem CID: 140597397
• Molecular Formula: C29H36ClN3O5S
• Molecular Weight: 574.14 g/mol
• Exact Mass: 573.21
• IUPAC Name: tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate
• SMILES: CC[C@@H](NC(=O)N1CC(=S)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H36ClN3O5S/c1-6-23(19-9-7-18(8-10-19)13-26(34)38-29(2,3)4)32-28(36)33-17-25(39)31-16-21(27(33)35)14-20-15-22(30)11-12-24(20)37-5/h7-12,15,21,23H,6,13-14,16-17H2,1-5H3,(H,31,39)(H,32,36)/t21-,23-/m1/s1
• InChIKey: BEHNRFMVWRSMPK-FYYLOGMGSA-N
• XLogP: 5.01
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.14
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate?

The IUPAC name of tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate (CID 140597397) is tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate is CC[C@@H](NC(=O)N1CC(=S)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate?

The InChIKey is BEHNRFMVWRSMPK-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H36ClN3O5S/c1-6-23(19-9-7-18(8-10-19)13-26(34)38-29(2,3)4)32-28(36)33-17-25(39)31-16-21(27(33)35)14-20-15-22(30)11-12-24(20)37-5/h7-12,15,21,23H,6,13-14,16-17H2,1-5H3,(H,31,39)(H,32,36)/t21-,23-/m1/s1.

What are the key properties of tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate?

tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate has a molecular weight of 574.14 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate is sourced from PubChem (CID 140597397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).