(2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C31H34N2O6 — CID 127034736

IUPAC(2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H34N2O6/c1-31(2,3)39-30(37)33-20-25(38-24-16-14-23(15-17-24)22-12-8-5-9-13-22)19-27(33)28(34)32-26(29(35)36)18-21-10-6-4-7-11-21/h4-17,25-27H,18-20H2,1-3H3,(H,32,34)(H,35,36)/t25-,26-,27-/m0/s1
InChIKeyQKZDJVUONSCAOV-QKDODKLFSA-N
MW530.62 g/mol
LogP4.92
Rot. Bonds8

About (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 127034736) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID127034736
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name(2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H34N2O6/c1-31(2,3)39-30(37)33-20-25(38-24-16-14-23(15-17-24)22-12-8-5-9-13-22)19-27(33)28(34)32-26(29(35)36)18-21-10-6-4-7-11-21/h4-17,25-27H,18-20H2,1-3H3,(H,32,34)(H,35,36)/t25-,26-,27-/m0/s1
InChIKeyQKZDJVUONSCAOV-QKDODKLFSA-N
XLogP4.92
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 127034736) is (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is QKZDJVUONSCAOV-QKDODKLFSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-31(2,3)39-30(37)33-20-25(38-24-16-14-23(15-17-24)22-12-8-5-9-13-22)19-27(33)28(34)32-26(29(35)36)18-21-10-6-4-7-11-21/h4-17,25-27H,18-20H2,1-3H3,(H,32,34)(H,35,36)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 530.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 127034736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).