(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C63H75N9O11 — CID 91562361

IUPAC(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C(OCC)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C3(C(N)=O)CC3)cc2)cc1.CCOC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCC)cc2)cc1
InChIInChI=1S/C33H39N5O5.C30H36N4O6/c1-3-43-22(2)37-20-4-6-27(37)29(39)35-25-14-10-23(11-15-25)8-9-24-12-16-26(17-13-24)36-30(40)28-7-5-21-38(28)32(42)33(18-19-33)31(34)41;1-3-39-29(37)33-19-5-7-25(33)27(35)31-23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)32-28(36)26-8-6-20-34(26)30(38)40-4-2/h8-17,27-28H,2-7,18-21H2,1H3,(H2,34,41)(H,35,39)(H,36,40);9-18,25-26H,3-8,19-20H2,1-2H3,(H,31,35)(H,32,36)/b9-8+;10-9+/t27-,28-;25-,26-/m00/s1
InChIKeyJWAYGQUASIZRSS-CMUPLRAPSA-N
MW1134.34 g/mol
LogP8.94
Rot. Bonds19

About (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91562361) has the molecular formula C63H75N9O11 and a molecular weight of 1134.34 g/mol. Its IUPAC name is (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91562361
Molecular FormulaC63H75N9O11
Molecular Weight1134.34 g/mol
Exact Mass1133.56
IUPAC Name(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C(OCC)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C3(C(N)=O)CC3)cc2)cc1.CCOC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCC)cc2)cc1
InChIInChI=1S/C33H39N5O5.C30H36N4O6/c1-3-43-22(2)37-20-4-6-27(37)29(39)35-25-14-10-23(11-15-25)8-9-24-12-16-26(17-13-24)36-30(40)28-7-5-21-38(28)32(42)33(18-19-33)31(34)41;1-3-39-29(37)33-19-5-7-25(33)27(35)31-23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)32-28(36)26-8-6-20-34(26)30(38)40-4-2/h8-17,27-28H,2-7,18-21H2,1H3,(H2,34,41)(H,35,39)(H,36,40);9-18,25-26H,3-8,19-20H2,1-2H3,(H,31,35)(H,32,36)/b9-8+;10-9+/t27-,28-;25-,26-/m00/s1
InChIKeyJWAYGQUASIZRSS-CMUPLRAPSA-N
XLogP8.94
TPSA251.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.34
LogP ≤ 58.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 91562361) is (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is C=C(OCC)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C3(C(N)=O)CC3)cc2)cc1.CCOC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCC)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JWAYGQUASIZRSS-CMUPLRAPSA-N. The full InChI is InChI=1S/C33H39N5O5.C30H36N4O6/c1-3-43-22(2)37-20-4-6-27(37)29(39)35-25-14-10-23(11-15-25)8-9-24-12-16-26(17-13-24)36-30(40)28-7-5-21-38(28)32(42)33(18-19-33)31(34)41;1-3-39-29(37)33-19-5-7-25(33)27(35)31-23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)32-28(36)26-8-6-20-34(26)30(38)40-4-2/h8-17,27-28H,2-7,18-21H2,1H3,(H2,34,41)(H,35,39)(H,36,40);9-18,25-26H,3-8,19-20H2,1-2H3,(H,31,35)(H,32,36)/b9-8+;10-9+/t27-,28-;25-,26-/m00/s1.
What are the key properties of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1134.34 g/mol, XLogP of 8.94, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(1-carbamoylcyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(1-ethoxyethenyl)pyrrolidine-2-carboxamide;ethyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91562361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).