2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide

C33H43N5O8S — CID 118727990

About 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide

2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (PubChem CID 118727990) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 g/mol. Its IUPAC name is 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 118727990
• Molecular Formula: C33H43N5O8S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.28
• IUPAC Name: 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• SMILES: Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C
• InChI: InChI=1S/C33H43N5O8S/c1-23(2)19-37(47(45,46)27-16-14-26(15-17-27)38(43)44)20-31(40)28(18-25-10-7-6-8-11-25)34-32(41)21-36(22-33(42)35(4)5)29-12-9-13-30(39)24(29)3/h6-17,23,28,31,39-40H,18-22H2,1-5H3,(H,34,41)/t28-,31-/m0/s1
• InChIKey: OLQHEKGKQOYODJ-IZEXYCQBSA-N
• XLogP: 2.94
• TPSA: 173.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (CID 118727990) is 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C.

What is the InChIKey of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is OLQHEKGKQOYODJ-IZEXYCQBSA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-23(2)19-37(47(45,46)27-16-14-26(15-17-27)38(43)44)20-31(40)28(18-25-10-7-6-8-11-25)34-32(41)21-36(22-33(42)35(4)5)29-12-9-13-30(39)24(29)3/h6-17,23,28,31,39-40H,18-22H2,1-5H3,(H,34,41)/t28-,31-/m0/s1.

What are the key properties of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 669.80 g/mol, XLogP of 2.94, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 118727990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).