(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide

C125H147Cl2N21O24 — CID 161413715

IUPAC(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.O=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C31H31Cl2N5O5.2C24H30N4O5.C23H28N4O5.C23H28N4O4/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19;2*1-16(30)13-19(15-29)27-23(31)21-7-4-12-28(21)24(32)22-25-14-18(26-22)6-3-5-17-8-10-20(33-2)11-9-17;1-15(29)12-18(14-28)26-22(31)20-6-3-11-27(20)23(32)21-24-13-17(25-21)5-2-4-16-7-9-19(30)10-8-16;1-16(29)13-19(15-28)26-22(30)20-11-6-12-27(20)23(31)21-24-14-18(25-21)10-5-9-17-7-3-2-4-8-17/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40);2*8-11,14-15,19,21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,31);7-10,13-14,18,20,30H,2-6,11-12H2,1H3,(H,24,25)(H,26,31);2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3,(H,24,25)(H,26,30)/t21-,24+;2*19-,21-;18-,20-;19-,20-/m10000/s1
InChIKeyVVUOLWUHPYLKDQ-SKJINALHSA-N
MW2398.58 g/mol
LogP12.49
Rot. Bonds54

About (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide

(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 161413715) has the molecular formula C125H147Cl2N21O24 and a molecular weight of 2398.58 g/mol. Its IUPAC name is (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID161413715
Molecular FormulaC125H147Cl2N21O24
Molecular Weight2398.58 g/mol
Exact Mass2396.03
IUPAC Name(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.O=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C31H31Cl2N5O5.2C24H30N4O5.C23H28N4O5.C23H28N4O4/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19;2*1-16(30)13-19(15-29)27-23(31)21-7-4-12-28(21)24(32)22-25-14-18(26-22)6-3-5-17-8-10-20(33-2)11-9-17;1-15(29)12-18(14-28)26-22(31)20-6-3-11-27(20)23(32)21-24-13-17(25-21)5-2-4-16-7-9-19(30)10-8-16;1-16(29)13-19(15-28)26-22(30)20-11-6-12-27(20)23(31)21-24-14-18(25-21)10-5-9-17-7-3-2-4-8-17/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40);2*8-11,14-15,19,21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,31);7-10,13-14,18,20,30H,2-6,11-12H2,1H3,(H,24,25)(H,26,31);2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3,(H,24,25)(H,26,30)/t21-,24+;2*19-,21-;18-,20-;19-,20-/m10000/s1
InChIKeyVVUOLWUHPYLKDQ-SKJINALHSA-N
XLogP12.49
TPSA629.03 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds54
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002398.58
LogP ≤ 512.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide (CID 161413715) is (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.O=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.
What is the InChIKey of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is VVUOLWUHPYLKDQ-SKJINALHSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5.2C24H30N4O5.C23H28N4O5.C23H28N4O4/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19;2*1-16(30)13-19(15-29)27-23(31)21-7-4-12-28(21)24(32)22-25-14-18(26-22)6-3-5-17-8-10-20(33-2)11-9-17;1-15(29)12-18(14-28)26-22(31)20-6-3-11-27(20)23(32)21-24-13-17(25-21)5-2-4-16-7-9-19(30)10-8-16;1-16(29)13-19(15-28)26-22(30)20-11-6-12-27(20)23(31)21-24-14-18(25-21)10-5-9-17-7-3-2-4-8-17/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40);2*8-11,14-15,19,21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,31);7-10,13-14,18,20,30H,2-6,11-12H2,1H3,(H,24,25)(H,26,31);2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3,(H,24,25)(H,26,30)/t21-,24+;2*19-,21-;18-,20-;19-,20-/m10000/s1.
What are the key properties of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?
(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 2398.58 g/mol, XLogP of 12.49, 54 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;bis((2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide);(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161413715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).