(2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C46H40N4O4 — CID 71452933

IUPAC(2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccc4ccccc4c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C46H40N4O4/c51-43(41-11-5-27-49(41)45(53)37-21-19-33-7-1-3-9-35(33)29-37)47-39-23-15-31(16-24-39)13-14-32-17-25-40(26-18-32)48-44(52)42-12-6-28-50(42)46(54)38-22-20-34-8-2-4-10-36(34)30-38/h1-4,7-10,13-26,29-30,41-42H,5-6,11-12,27-28H2,(H,47,51)(H,48,52)/b14-13+/t41-,42-/m0/s1
InChIKeyUVPIZRDHWUHMIT-ZAYUFBFUSA-N
MW712.85 g/mol
LogP8.65
Rot. Bonds8

About (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71452933) has the molecular formula C46H40N4O4 and a molecular weight of 712.85 g/mol. Its IUPAC name is (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71452933
Molecular FormulaC46H40N4O4
Molecular Weight712.85 g/mol
Exact Mass712.30
IUPAC Name(2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccc4ccccc4c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C46H40N4O4/c51-43(41-11-5-27-49(41)45(53)37-21-19-33-7-1-3-9-35(33)29-37)47-39-23-15-31(16-24-39)13-14-32-17-25-40(26-18-32)48-44(52)42-12-6-28-50(42)46(54)38-22-20-34-8-2-4-10-36(34)30-38/h1-4,7-10,13-26,29-30,41-42H,5-6,11-12,27-28H2,(H,47,51)(H,48,52)/b14-13+/t41-,42-/m0/s1
InChIKeyUVPIZRDHWUHMIT-ZAYUFBFUSA-N
XLogP8.65
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 71452933) is (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccc4ccccc4c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UVPIZRDHWUHMIT-ZAYUFBFUSA-N. The full InChI is InChI=1S/C46H40N4O4/c51-43(41-11-5-27-49(41)45(53)37-21-19-33-7-1-3-9-35(33)29-37)47-39-23-15-31(16-24-39)13-14-32-17-25-40(26-18-32)48-44(52)42-12-6-28-50(42)46(54)38-22-20-34-8-2-4-10-36(34)30-38/h1-4,7-10,13-26,29-30,41-42H,5-6,11-12,27-28H2,(H,47,51)(H,48,52)/b14-13+/t41-,42-/m0/s1.
What are the key properties of (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 712.85 g/mol, XLogP of 8.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(naphthalene-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71452933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).