(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C34H34N8O6 — CID 67004028

IUPAC(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C34H34N8O6/c1-47-33(44)40-28(22-7-3-2-4-8-22)32(43)41-15-5-9-25(41)29-35-17-23(38-29)20-11-13-21(14-12-20)27-19-37-31(48-27)24-18-36-30(39-24)26-10-6-16-42(26)34(45)46/h2-4,7-8,11-14,17-19,25-26,28H,5-6,9-10,15-16H2,1H3,(H,35,38)(H,36,39)(H,40,44)(H,45,46)/t25-,26-,28+/m0/s1
InChIKeyWKDTYECWWFCUIS-UNCTUWKVSA-N
MW650.70 g/mol
LogP5.70
Rot. Bonds8

About (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 67004028) has the molecular formula C34H34N8O6 and a molecular weight of 650.70 g/mol. Its IUPAC name is (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID67004028
Molecular FormulaC34H34N8O6
Molecular Weight650.70 g/mol
Exact Mass650.26
IUPAC Name(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C34H34N8O6/c1-47-33(44)40-28(22-7-3-2-4-8-22)32(43)41-15-5-9-25(41)29-35-17-23(38-29)20-11-13-21(14-12-20)27-19-37-31(48-27)24-18-36-30(39-24)26-10-6-16-42(26)34(45)46/h2-4,7-8,11-14,17-19,25-26,28H,5-6,9-10,15-16H2,1H3,(H,35,38)(H,36,39)(H,40,44)(H,45,46)/t25-,26-,28+/m0/s1
InChIKeyWKDTYECWWFCUIS-UNCTUWKVSA-N
XLogP5.70
TPSA182.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 67004028) is (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is WKDTYECWWFCUIS-UNCTUWKVSA-N. The full InChI is InChI=1S/C34H34N8O6/c1-47-33(44)40-28(22-7-3-2-4-8-22)32(43)41-15-5-9-25(41)29-35-17-23(38-29)20-11-13-21(14-12-20)27-19-37-31(48-27)24-18-36-30(39-24)26-10-6-16-42(26)34(45)46/h2-4,7-8,11-14,17-19,25-26,28H,5-6,9-10,15-16H2,1H3,(H,35,38)(H,36,39)(H,40,44)(H,45,46)/t25-,26-,28+/m0/s1.
What are the key properties of (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 650.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67004028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).