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

C28H36N2O6 — CID 127035245

IUPAC(2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H36N2O6/c1-18(2)15-23(26(32)33)29-25(31)24-16-22(17-30(24)27(34)36-28(3,4)5)35-21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-14,18,22-24H,15-17H2,1-5H3,(H,29,31)(H,32,33)/t22-,23-,24-/m0/s1
InChIKeyHRJAKFIJFCGKPO-HJOGWXRNSA-N
MW496.60 g/mol
LogP4.73
Rot. Bonds8

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

(2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 127035245) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID127035245
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H36N2O6/c1-18(2)15-23(26(32)33)29-25(31)24-16-22(17-30(24)27(34)36-28(3,4)5)35-21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-14,18,22-24H,15-17H2,1-5H3,(H,29,31)(H,32,33)/t22-,23-,24-/m0/s1
InChIKeyHRJAKFIJFCGKPO-HJOGWXRNSA-N
XLogP4.73
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 461280
CID 461280
CID 11563712
CID 11563712
CID 5491283
CID 5491283
CID 71454723
CID 71454723
CID 5319311
CID 5319311
CID 444478
CID 444478
CID 444481
CID 444481
CID 11512904
CID 11512904
CID 15297040
CID 15297040
CID 14212954
CID 14212954
CID 56664733
CID 56664733
CID 56675043
CID 56675043

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 127035245) is (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is HRJAKFIJFCGKPO-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-18(2)15-23(26(32)33)29-25(31)24-16-22(17-30(24)27(34)36-28(3,4)5)35-21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-14,18,22-24H,15-17H2,1-5H3,(H,29,31)(H,32,33)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 496.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 127035245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).