(2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid

C35H43N5O9 — CID 70941985

IUPAC(2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@@H](OC(C)(C)C)CN5C(=O)O)cc4)o3)cc2)N(C(=O)O)C1
InChIInChI=1S/C35H43N5O9/c1-34(2,3)48-24-15-26(39(18-24)32(43)44)29(41)37-22-11-7-20(8-12-22)28-17-36-31(47-28)21-9-13-23(14-10-21)38-30(42)27-16-25(49-35(4,5)6)19-40(27)33(45)46/h7-14,17,24-27H,15-16,18-19H2,1-6H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)/t24-,25-,26+,27+/m1/s1
InChIKeyHBRFZYGQZJDABS-XDZXDJIYSA-N
MW677.76 g/mol
LogP5.76
Rot. Bonds8

About (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid

(2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid (PubChem CID 70941985) has the molecular formula C35H43N5O9 and a molecular weight of 677.76 g/mol. Its IUPAC name is (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid
PubChem CID70941985
Molecular FormulaC35H43N5O9
Molecular Weight677.76 g/mol
Exact Mass677.31
IUPAC Name(2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@@H](OC(C)(C)C)CN5C(=O)O)cc4)o3)cc2)N(C(=O)O)C1
InChIInChI=1S/C35H43N5O9/c1-34(2,3)48-24-15-26(39(18-24)32(43)44)29(41)37-22-11-7-20(8-12-22)28-17-36-31(47-28)21-9-13-23(14-10-21)38-30(42)27-16-25(49-35(4,5)6)19-40(27)33(45)46/h7-14,17,24-27H,15-16,18-19H2,1-6H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)/t24-,25-,26+,27+/m1/s1
InChIKeyHBRFZYGQZJDABS-XDZXDJIYSA-N
XLogP5.76
TPSA183.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid (CID 70941985) is (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid is CC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@@H](OC(C)(C)C)CN5C(=O)O)cc4)o3)cc2)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is HBRFZYGQZJDABS-XDZXDJIYSA-N. The full InChI is InChI=1S/C35H43N5O9/c1-34(2,3)48-24-15-26(39(18-24)32(43)44)29(41)37-22-11-7-20(8-12-22)28-17-36-31(47-28)21-9-13-23(14-10-21)38-30(42)27-16-25(49-35(4,5)6)19-40(27)33(45)46/h7-14,17,24-27H,15-16,18-19H2,1-6H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)/t24-,25-,26+,27+/m1/s1.
What are the key properties of (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 677.76 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[4-[2-[4-[[(2S,4R)-1-carboxy-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70941985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).