[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid

C30H43N3O7 — CID 57366655

About [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid

[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid (PubChem CID 57366655) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid
• PubChem CID: 57366655
• Molecular Formula: C30H43N3O7
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.31
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C1CCOC1
• InChI: InChI=1S/C30H43N3O7/c1-30(2,3)40-28(36)32-24(16-21-10-6-4-7-11-21)26(34)18-31-19-27(35)25(17-22-12-8-5-9-13-22)33(29(37)38)23-14-15-39-20-23/h4-13,23-27,31,34-35H,14-20H2,1-3H3,(H,32,36)(H,37,38)/t23?,24-,25-,26+,27+/m0/s1
• InChIKey: ZUAAIUMZOOVYIG-RKUYZONPSA-N
• XLogP: 2.81
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

The IUPAC name of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid (CID 57366655) is [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid.

What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

The canonical SMILES for [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C1CCOC1.

What is the InChIKey of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

The InChIKey is ZUAAIUMZOOVYIG-RKUYZONPSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-30(2,3)40-28(36)32-24(16-21-10-6-4-7-11-21)26(34)18-31-19-27(35)25(17-22-12-8-5-9-13-22)33(29(37)38)23-14-15-39-20-23/h4-13,23-27,31,34-35H,14-20H2,1-3H3,(H,32,36)(H,37,38)/t23?,24-,25-,26+,27+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid has a molecular weight of 557.69 g/mol, XLogP of 2.81, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid is sourced from PubChem (CID 57366655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).