N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide

C34H42N4O8S — CID 145483886

About N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide

N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 145483886) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide
• PubChem CID: 145483886
• Molecular Formula: C34H42N4O8S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.27
• IUPAC Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide
• SMILES: CC[C@@H](C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cc(C(C)C)ccn2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H42N4O8S/c1-5-23(4)18-37(47(42,43)26-11-12-29-30(17-26)45-21-44-29)19-28(39)27(15-24-9-7-6-8-10-24)36-33(40)31-20-38(34(41)46-31)32-16-25(22(2)3)13-14-35-32/h6-14,16-17,22-23,27-28,31,39H,5,15,18-21H2,1-4H3,(H,36,40)/t23-,27?,28?,31?/m1/s1
• InChIKey: BOAGJSIYXRRAQA-HPUNZEJDSA-N
• XLogP: 4.08
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide (CID 145483886) is N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide is CC[C@@H](C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cc(C(C)C)ccn2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide?

The InChIKey is BOAGJSIYXRRAQA-HPUNZEJDSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-5-23(4)18-37(47(42,43)26-11-12-29-30(17-26)45-21-44-29)19-28(39)27(15-24-9-7-6-8-10-24)36-33(40)31-20-38(34(41)46-31)32-16-25(22(2)3)13-14-35-32/h6-14,16-17,22-23,27-28,31,39H,5,15,18-21H2,1-4H3,(H,36,40)/t23-,27?,28?,31?/m1/s1.

What are the key properties of N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide?

N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 666.80 g/mol, XLogP of 4.08, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-benzodioxol-5-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-(4-propan-2-yl-2-pyridinyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 145483886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).