2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid

C30H31Cl2N3O6S — CID 90342484

About 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid (PubChem CID 90342484) has the molecular formula C30H31Cl2N3O6S and a molecular weight of 632.57 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid
• PubChem CID: 90342484
• Molecular Formula: C30H31Cl2N3O6S
• Molecular Weight: 632.57 g/mol
• Exact Mass: 631.13
• IUPAC Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid
• SMILES: CC[C@@H](CNS(=O)(=O)C1(c2ccccn2)CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31Cl2N3O6S/c1-2-23(18-34-42(39,40)30(13-14-30)25-8-3-4-15-33-25)35-27(19-9-11-21(31)12-10-19)28(20-6-5-7-22(32)16-20)41-24(29(35)38)17-26(36)37/h3-12,15-16,23-24,27-28,34H,2,13-14,17-18H2,1H3,(H,36,37)/t23-,24-,27+,28+/m0/s1
• InChIKey: XOLJQXDVMOUIBG-KBJUPQRZSA-N
• XLogP: 5.26
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid (CID 90342484) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid is CC[C@@H](CNS(=O)(=O)C1(c2ccccn2)CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid?

The InChIKey is XOLJQXDVMOUIBG-KBJUPQRZSA-N. The full InChI is InChI=1S/C30H31Cl2N3O6S/c1-2-23(18-34-42(39,40)30(13-14-30)25-8-3-4-15-33-25)35-27(19-9-11-21(31)12-10-19)28(20-6-5-7-22(32)16-20)41-24(29(35)38)17-26(36)37/h3-12,15-16,23-24,27-28,34H,2,13-14,17-18H2,1H3,(H,36,37)/t23-,24-,27+,28+/m0/s1.

What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid?

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid has a molecular weight of 632.57 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 90342484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).