[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

About [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59061845) has the molecular formula C30H43N3O8S and a molecular weight of 605.75 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name	[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID	59061845
Molecular Formula	C30H43N3O8S
Molecular Weight	605.75 g/mol
Exact Mass	605.28
IUPAC Name	[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILES	CCCOCC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChI	InChI=1S/C30H43N3O8S/c1-4-15-39-21-29(35)31-24-10-12-26(13-11-24)42(37,38)33(18-22(2)3)19-28(34)27(17-23-8-6-5-7-9-23)32-30(36)41-25-14-16-40-20-25/h5-13,22,25,27-28,34H,4,14-21H2,1-3H3,(H,31,35)(H,32,36)/t25-,27-,28+/m0/s1
InChIKey	VEDXULBVTXPOBR-RZDMPUFOSA-N
XLogP	3.19
TPSA	143.50 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 59061845) is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is CCCOCC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is VEDXULBVTXPOBR-RZDMPUFOSA-N. The full InChI is InChI=1S/C30H43N3O8S/c1-4-15-39-21-29(35)31-24-10-12-26(13-11-24)42(37,38)33(18-22(2)3)19-28(34)27(17-23-8-6-5-7-9-23)32-30(36)41-25-14-16-40-20-25/h5-13,22,25,27-28,34H,4,14-21H2,1-3H3,(H,31,35)(H,32,36)/t25-,27-,28+/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 605.75 g/mol, XLogP of 3.19, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59061845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).