[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H42N4O8S — CID 145483873

About [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 145483873) has the molecular formula C29H42N4O8S and a molecular weight of 606.74 g/mol. Its IUPAC name is [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 145483873
• Molecular Formula: C29H42N4O8S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.27
• IUPAC Name: [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCC(CC)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)OC[C@@H](NC(C)=O)C(N)=O)S(=O)(=O)c1cccc(OC)c1
• InChI: InChI=1S/C29H42N4O8S/c1-5-21(6-2)17-33(42(38,39)24-14-10-13-23(16-24)40-4)18-27(35)25(15-22-11-8-7-9-12-22)32-29(37)41-19-26(28(30)36)31-20(3)34/h7-14,16,21,25-27,35H,5-6,15,17-19H2,1-4H3,(H2,30,36)(H,31,34)(H,32,37)/t25?,26-,27-/m1/s1
• InChIKey: OTYLFLNJHHCKKT-NODVFIEMSA-N
• XLogP: 1.81
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 145483873) is [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCC(CC)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)OC[C@@H](NC(C)=O)C(N)=O)S(=O)(=O)c1cccc(OC)c1.

What is the InChIKey of [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is OTYLFLNJHHCKKT-NODVFIEMSA-N. The full InChI is InChI=1S/C29H42N4O8S/c1-5-21(6-2)17-33(42(38,39)24-14-10-13-23(16-24)40-4)18-27(35)25(15-22-11-8-7-9-12-22)32-29(37)41-19-26(28(30)36)31-20(3)34/h7-14,16,21,25-27,35H,5-6,15,17-19H2,1-4H3,(H2,30,36)(H,31,34)(H,32,37)/t25?,26-,27-/m1/s1.

What are the key properties of [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 606.74 g/mol, XLogP of 1.81, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 145483873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).